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CAS 2022956-62-1 T-Peptide molecular structure lightbox
CAS RN: 2022956-62-1

T-Peptide

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Batchno.20250126 10mg / 50mg / 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2022956-62-1
  • Purity/Analytical Methods: >99.0%
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2022956-62-1 / (2R)-2-[[(2R)-2-acetamido-3-methylbutanoyl]amino]-N-[(2R,3R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide

Standard CAS: 2022956-62-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2022956-62-1
Multi CAS
No
Molecular Formula
C92H171N45O18
Molecular Weight
2195.600000
Exact Mass
2194.384874
SMILES
CC[C@@H](C)[C@H](C(=O)N[C@H](C(C)C)C(=O)N[C@H](CC1=CC=C(C=C1)O)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)NC(=O)[C@@H](CCC(=O)N)NC(=O)[C@@H](C(C)C)NC(=O)C
InChI
InChI=1S/C92H171N45O18/c1-8-49(6)68(137-79(151)63(34-35-65(94)140)134-81(153)66(47(2)3)123-50(7)138)83(155)136-67(48(4)5)82(154)135-64(46-51-30-32-52(139)33-31-51)80(152)133-54(20-9-10-36-93)71(143)126-56(23-13-39-116-86(100)101)73(145)128-58(25-15-41-118-88(104)105)75(147)130-60(27-17-43-120-90(108)109)77(149)132-62(29-19-45-122-92(112)113)78(150)131-61(28-18-44-121-91(110)111)76(148)129-59(26-16-42-119-89(106)107)74(146)127-57(24-14-40-117-87(102)103)72(144)125-55(22-12-38-115-85(98)99)70(142)124-53(69(95)141)21-11-37-114-84(96)97/h30-33,47-49,53-64,66-68,139H,8-29,34-46,93H2,1-7H3,(H2,94,140)(H2,95,141)(H,123,138)(H,124,142)(H,125,144)(H,126,143)(H,127,146)(H,128,145)(H,129,148)(H,130,147)(H,131,150)(H,132,149)(H,133,152)(H,134,153)(H,135,154)(H,136,155)(H,137,151)(H4,96,97,114)(H4,98,99,115)(H4,100,101,116)(H4,102,103,117)(H4,104,105,118)(H4,106,107,119)(H4,108,109,120)(H4,110,111,121)(H4,112,113,122)/t49-,53+,54-,55+,56+,57+,58+,59+,60+,61+,62+,63-,64-,66-,67-,68-/m1/s1
InChIKey
XYEYWCWCQDCQBD-ZDXNGSHCSA-N

Computed Properties

Structural Parameters

Heavy atom count
155
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
79
H-bond acceptors
28
H-bond donors
46
Molar refractivity
578.46
TPSA
1126.03

LogP / Solubility

WLOGP
-12.17
MLOGP
-10.47
XLogP3
-9
Consensus LogP
-10.55
Log S (ESOL)
-0.6
Class (ESOL)
Very soluble
Log S (Ali)
-8.78
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.31
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)
-24.75

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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