CAS RN: 122411-98-7
(S)-benzyl 2-((S)-2-(((benzyloxy)carbonyl)amino)-5-ureidopentanamido)-4-methylpentanoate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260420 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS122411-98-7
- Purity/Analytical Methods: >99.0%
122411-98-7 / benzyl (2S)-2-[[(2S)-5-(carbamoylamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoate
Basic Information
CAS
122411-98-7
Multi CAS
No
Molecular Formula
C27H36N4O6
Molecular Weight
512.600000
Exact Mass
512.263485
SMILES
CC(C)C[C@@H](C(=O)OCC1=CC=CC=C1)NC(=O)[C@H](CCCNC(=O)N)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C27H36N4O6/c1-19(2)16-23(25(33)36-17-20-10-5-3-6-11-20)30-24(32)22(14-9-15-29-26(28)34)31-27(35)37-18-21-12-7-4-8-13-21/h3-8,10-13,19,22-23H,9,14-18H2,1-2H3,(H,30,32)(H,31,35)(H3,28,29,34)/t22-,23-/m0/s1
InChIKey
HLANEXUXDPZOTD-GOTSBHOMSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
12
Fraction Csp3
0.41
Rotatable bonds
14
H-bond acceptors
6
H-bond donors
4
Molar refractivity
137.99
TPSA
148.85
LogP / Solubility
WLOGP
3
MLOGP
2.68
XLogP3
3.4
Consensus LogP
3.03
Log S (ESOL)
-4.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.93
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.17
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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