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CAS 1507930-57-5 Gap19 molecular structure lightbox
CAS RN: 1507930-57-5

Gap19

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7 package records5 with current stock2 grade groups
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Batchno.20260122 1mg / 5mg Confirm by inquiry Shanghai Inquiry
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Batchno.20260331 100mg In stock Shanghai Inquiry
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Batchno.20260321 50mg In stock Shanghai Inquiry
Batchno.20260328 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1507930-57-5
  • Purity/Analytical Methods: >99.0%
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1507930-57-5 / (2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid

Standard CAS: 1507930-57-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1507930-57-5
Multi CAS
No
Molecular Formula
C55H96N14O13
Molecular Weight
1161.400000
Exact Mass
1160.728129
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCN)N
InChI
InChI=1S/C55H96N14O13/c1-5-33(3)45(69-51(77)40(25-27-44(71)72)65-54(80)46(34(4)6-2)68-50(76)39(24-26-43(61)70)62-47(73)36(60)20-10-14-28-56)53(79)64-38(22-12-16-30-58)48(74)63-37(21-11-15-29-57)49(75)67-42(32-35-18-8-7-9-19-35)52(78)66-41(55(81)82)23-13-17-31-59/h7-9,18-19,33-34,36-42,45-46H,5-6,10-17,20-32,56-60H2,1-4H3,(H2,61,70)(H,62,73)(H,63,74)(H,64,79)(H,65,80)(H,66,78)(H,67,75)(H,68,76)(H,69,77)(H,71,72)(H,81,82)/t33-,34-,36-,37-,38-,39-,40-,41-,42-,45-,46-/m0/s1
InChIKey
IEAKEKFIXUZWEH-PKMKMBMKSA-N

Computed Properties

Structural Parameters

Heavy atom count
82
Aromatic heavy atom count
6
Fraction Csp3
0.69
Rotatable bonds
45
H-bond acceptors
16
H-bond donors
16
Molar refractivity
307.03
TPSA
480.59

LogP / Solubility

WLOGP
-1.74
MLOGP
-1.42
XLogP3
-5.7
Consensus LogP
-2.95
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-7.83
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.16
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)
-11.04

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
9.5

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