[email protected]
CAS 1024829-72-8 (6R,9R,12R)-6,9-dibenzyl-12-isobutyl-2,2-dimethyl-4,7,10-trioxo-3-oxa-5,8,11-triazatridecan-13-oic acid molecular structure lightbox
CAS RN: 1024829-72-8

(6R,9R,12R)-6,9-dibenzyl-12-isobutyl-2,2-dimethyl-4,7,10-trioxo-3-oxa-5,8,11-triazatridecan-13-oic acid

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260223 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1024829-72-8
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1024829-72-8 / (2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoic acid

(6R,9R,12R)-6,9-Dibenzyl-12-isobutyl-2,2-dimethyl-4,7,10-trioxo-3-oxa-5,8,11-triazatridecan-13-oic acid | Difelikefalin Impurity 65 | Boc-D-Phe-D-Phe-D-Leu-OH

Standard CAS: 1024829-72-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1024829-72-8
Multi CAS
No
Molecular Formula
C29H39N3O6
Molecular Weight
525.600000
Exact Mass
525.283886
SMILES
CC(C)C[C@H](C(=O)O)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C
InChI
InChI=1S/C29H39N3O6/c1-19(2)16-24(27(35)36)31-25(33)22(17-20-12-8-6-9-13-20)30-26(34)23(18-21-14-10-7-11-15-21)32-28(37)38-29(3,4)5/h6-15,19,22-24H,16-18H2,1-5H3,(H,30,34)(H,31,33)(H,32,37)(H,35,36)/t22-,23-,24-/m1/s1
InChIKey
ZAQLPGJHFVDOKB-WXFUMESZSA-N
Synonyms
(6R,9R,12R)-6,9-Dibenzyl-12-isobutyl-2,2-dimethyl-4,7,10-trioxo-3-oxa-5,8,11-triazatridecan-13-oic acid Difelikefalin Impurity 65 Boc-D-Phe-D-Phe-D-Leu-OH SCHEMBL12242944 ZAQLPGJHFVDOKB-WXFUMESZSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
12
H-bond acceptors
5
H-bond donors
4
Molar refractivity
144.4
TPSA
133.83

LogP / Solubility

WLOGP
3.47
MLOGP
3.09
XLogP3
4.2
Consensus LogP
3.59
Log S (ESOL)
-4.72
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.39
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)
-3.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

Customers Also Viewed

Get In Touch

Contact Us