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CAS 39016-05-2 C-PEPTIDE (DOG) molecular structure lightbox
CAS RN: 39016-05-2

C-PEPTIDE (DOG)

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Batchno.20260318 500μg / 1mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS39016-05-2
  • Purity/Analytical Methods: >99.0%
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39016-05-2 / (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[[2-[[2-[[(2S)-1-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

Standard CAS: 39016-05-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
39016-05-2
Multi CAS
Yes
Molecular Formula
C137H225N37O49
Molecular Weight
3174.500000
Exact Mass
3173.628542
InChI
InChI=1S/C137H225N37O49/c1-61(2)48-83(123(209)161-81(31-38-94(140)176)135(221)174-47-25-28-92(174)130(216)169-85(50-63(5)6)122(208)153-72(21)113(199)164-86(51-64(7)8)124(210)156-77(34-42-103(187)188)116(202)148-59-97(179)150-71(20)112(198)163-87(52-65(9)10)126(212)162-82(136(222)223)32-39-95(141)177)155-99(181)57-145-96(178)56-147-115(201)76(33-41-102(185)186)154-100(182)60-149-129(215)91-27-24-46-173(91)134(220)73(22)151-98(180)58-146-111(197)70(19)152-121(207)84(49-62(3)4)165-118(204)79(35-43-104(189)190)160-133(219)110(69(17)18)172-128(214)90(55-107(195)196)168-117(203)75(26-23-45-144-137(142)143)158-132(218)109(68(15)16)171-120(206)78(30-37-93(139)175)157-125(211)88(53-66(11)12)166-127(213)89(54-106(193)194)167-119(205)80(36-44-105(191)192)159-131(217)108(67(13)14)170-114(200)74(138)29-40-101(183)184/h61-92,108-110H,23-60,138H2,1-22H3,(H2,139,175)(H2,140,176)(H2,141,177)(H,145,178)(H,146,197)(H,147,201)(H,148,202)(H,149,215)(H,150,179)(H,151,180)(H,152,207)(H,153,208)(H,154,182)(H,155,181)(H,156,210)(H,157,211)(H,158,218)(H,159,217)(H,160,219)(H,161,209)(H,162,212)(H,163,198)(H,164,199)(H,165,204)(H,166,213)(H,167,205)(H,168,203)(H,169,216)(H,170,200)(H,171,206)(H,172,214)(H,183,184)(H,185,186)(H,187,188)(H,189,190)(H,191,192)(H,193,194)(H,195,196)(H,222,223)(H4,142,143,144)
InChIKey
YNYDBXCGKFIALM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
223
Fraction Csp3
0.69
Rotatable bonds
106
H-bond acceptors
43
H-bond donors
43
Molar refractivity
781.77
TPSA
1371.01

LogP / Solubility

WLOGP
-13.23
MLOGP
-11.29
XLogP3
-9.8
Consensus LogP
-11.44
Log S (ESOL)
-4.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-16.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-22.03
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-31.48

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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