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CAS 186901-17-7 2B-(SP) molecular structure lightbox
CAS RN: 186901-17-7

2B-(SP)

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  • Product code: starshine_CAS186901-17-7
  • Purity/Analytical Methods: >99.0%
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186901-17-7 / (2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]acetyl]amino]-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid

Standard CAS: 186901-17-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
186901-17-7
Multi CAS
No
Molecular Formula
C71H123N26O29P
Molecular Weight
1835.900000
Exact Mass
1834.868689
SMILES
C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](COP(=O)(O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)N
InChI
InChI=1S/C71H123N26O29P/c1-32(2)26-43(93-61(114)42(18-21-52(103)104)91-60(113)41(17-20-51(101)102)88-56(109)36(7)84-55(108)35(6)86-58(111)38(13-9-23-81-70(76)77)89-57(110)37(72)12-8-22-80-69(74)75)63(116)94-44(28-53(105)106)64(117)96-46(30-98)65(118)90-39(14-10-24-82-71(78)79)59(112)85-34(5)54(107)83-29-50(100)87-47(31-126-127(123,124)125)67(120)97-25-11-15-48(97)66(119)92-40(16-19-49(73)99)62(115)95-45(68(121)122)27-33(3)4/h32-48,98H,8-31,72H2,1-7H3,(H2,73,99)(H,83,107)(H,84,108)(H,85,112)(H,86,111)(H,87,100)(H,88,109)(H,89,110)(H,90,118)(H,91,113)(H,92,119)(H,93,114)(H,94,116)(H,95,115)(H,96,117)(H,101,102)(H,103,104)(H,105,106)(H,121,122)(H4,74,75,80)(H4,76,77,81)(H4,78,79,82)(H2,123,124,125)/t34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
InChIKey
LBVCQYQHTKHZRY-APZQELAWSA-N

Computed Properties

Structural Parameters

Heavy atom count
127
Fraction Csp3
0.68
Rotatable bonds
61
H-bond acceptors
27
H-bond donors
32
Molar refractivity
441.34
TPSA
918.71

LogP / Solubility

WLOGP
-11.68
MLOGP
-10.08
XLogP3
-13
Consensus LogP
-11.59
Log S (ESOL)
0.16
Class (ESOL)
Highly soluble
Log S (Ali)
-6.18
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.22
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)
-22.21

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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