![CAS 180046-99-5 1-[[(2-NITROPHENYL)AMINO]CARBONYL]-L-PROLYL-N-METHYL-3-(2-NAPHTHALENYL)-N-(PHENYLMETHYL)-L-ALANINAMIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/180046-99-5.gif)
CAS RN: 180046-99-5
1-[[(2-NITROPHENYL)AMINO]CARBONYL]-L-PROLYL-N-METHYL-3-(2-NAPHTHALENYL)-N-(PHENYLMETHYL)-L-ALANINAMIDE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250602 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS180046-99-5
- Purity/Analytical Methods: >99.0%
180046-99-5 / (2S)-2-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-N-(2-nitrophenyl)pyrrolidine-1,2-dicarboxamide
Basic Information
CAS
180046-99-5
Multi CAS
No
Molecular Formula
C33H33N5O5
Molecular Weight
579.600000
Exact Mass
579.248169
SMILES
CN(CC1=CC=CC=C1)C(=O)[C@H](CC2=CC3=CC=CC=C3C=C2)NC(=O)[C@@H]4CCCN4C(=O)NC5=CC=CC=C5[N+](=O)[O-]
InChI
InChI=1S/C33H33N5O5/c1-36(22-23-10-3-2-4-11-23)32(40)28(21-24-17-18-25-12-5-6-13-26(25)20-24)34-31(39)30-16-9-19-37(30)33(41)35-27-14-7-8-15-29(27)38(42)43/h2-8,10-15,17-18,20,28,30H,9,16,19,21-22H2,1H3,(H,34,39)(H,35,41)/t28-,30-/m0/s1
InChIKey
PCVSIMQAFWRUEC-JDXGNMNLSA-N
Computed Properties
Structural Parameters
Heavy atom count
43
Aromatic heavy atom count
22
Fraction Csp3
0.24
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
2
Molar refractivity
164.34
TPSA
124.89
LogP / Solubility
WLOGP
5.13
MLOGP
4.56
XLogP3
5.6
Consensus LogP
5.1
Log S (ESOL)
-6.45
Class (ESOL)
Insoluble
Log S (Ali)
-8.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.77
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.61
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
Customers Also Viewed
-
1H-Pyrrole-2,4-dicarboxylicacid,3-amino-,dimethylester(9CI)
- CAS RN: 180059-04-5
- Product Code: SSC-080461
-
Voafinidine
- CAS RN: 180059-77-2
- Product Code: starshine_CAS180059-77-2
- Purity/Analytical method: >99.0%
-
-
-
[2-(3-AMINO-PHENYL)-ETHYL]-CARBAMIC ACID TERT-BUTYL ESTER
- CAS RN: 180079-94-1
- Product Code: SSC-080468
-
![CAS 180079-94-1 [2-(3-AMINO-PHENYL)-ETHYL]-CARBAMIC ACID TERT-BUTYL ESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/180079-94-1.gif)
