(2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-[[(1R)-3-amino-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-(2-oxopropyl)amino]-3-(3,4-dichlorophenyl)propanamide

C30H31Cl2F3N4O3 — CID 71185662

IUPAC(2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-[[(1R)-3-amino-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-(2-oxopropyl)amino]-3-(3,4-dichlorophenyl)propanamide
SMILESCC(=O)CN([C@H](CC(N)=O)c1ccc(C(F)(F)F)cc1)[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)NCc1ccc(CN)cc1
InChIInChI=1S/C30H31Cl2F3N4O3/c1-18(40)17-39(26(14-28(37)41)22-7-9-23(10-8-22)30(33,34)35)27(13-21-6-11-24(31)25(32)12-21)29(42)38-16-20-4-2-19(15-36)3-5-20/h2-12,26-27H,13-17,36H2,1H3,(H2,37,41)(H,38,42)/t26-,27+/m1/s1
InChIKeySTTPARYKVKFFLP-SXOMAYOGSA-N
MW623.50 g/mol
LogP5.21
Rot. Bonds13

About (2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-[[(1R)-3-amino-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-(2-oxopropyl)amino]-3-(3,4-dichlorophenyl)propanamide

(2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-[[(1R)-3-amino-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-(2-oxopropyl)amino]-3-(3,4-dichlorophenyl)propanamide (PubChem CID 71185662) has the molecular formula C30H31Cl2F3N4O3 and a molecular weight of 623.50 g/mol. Its IUPAC name is (2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-[[(1R)-3-amino-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-(2-oxopropyl)amino]-3-(3,4-dichlorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-[[(1R)-3-amino-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-(2-oxopropyl)amino]-3-(3,4-dichlorophenyl)propanamide
PubChem CID71185662
Molecular FormulaC30H31Cl2F3N4O3
Molecular Weight623.50 g/mol
Exact Mass622.17
IUPAC Name(2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-[[(1R)-3-amino-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-(2-oxopropyl)amino]-3-(3,4-dichlorophenyl)propanamide
SMILESCC(=O)CN([C@H](CC(N)=O)c1ccc(C(F)(F)F)cc1)[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)NCc1ccc(CN)cc1
InChIInChI=1S/C30H31Cl2F3N4O3/c1-18(40)17-39(26(14-28(37)41)22-7-9-23(10-8-22)30(33,34)35)27(13-21-6-11-24(31)25(32)12-21)29(42)38-16-20-4-2-19(15-36)3-5-20/h2-12,26-27H,13-17,36H2,1H3,(H2,37,41)(H,38,42)/t26-,27+/m1/s1
InChIKeySTTPARYKVKFFLP-SXOMAYOGSA-N
XLogP5.21
TPSA118.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.50
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-[[(1R)-3-amino-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-(2-oxopropyl)amino]-3-(3,4-dichlorophenyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-[[(1R)-3-amino-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-(2-oxopropyl)amino]-3-(3,4-dichlorophenyl)propanamide?
The IUPAC name of (2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-[[(1R)-3-amino-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-(2-oxopropyl)amino]-3-(3,4-dichlorophenyl)propanamide (CID 71185662) is (2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-[[(1R)-3-amino-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-(2-oxopropyl)amino]-3-(3,4-dichlorophenyl)propanamide.
What is the SMILES notation for (2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-[[(1R)-3-amino-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-(2-oxopropyl)amino]-3-(3,4-dichlorophenyl)propanamide?
The canonical SMILES for (2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-[[(1R)-3-amino-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-(2-oxopropyl)amino]-3-(3,4-dichlorophenyl)propanamide is CC(=O)CN([C@H](CC(N)=O)c1ccc(C(F)(F)F)cc1)[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)NCc1ccc(CN)cc1.
What is the InChIKey of (2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-[[(1R)-3-amino-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-(2-oxopropyl)amino]-3-(3,4-dichlorophenyl)propanamide?
The InChIKey is STTPARYKVKFFLP-SXOMAYOGSA-N. The full InChI is InChI=1S/C30H31Cl2F3N4O3/c1-18(40)17-39(26(14-28(37)41)22-7-9-23(10-8-22)30(33,34)35)27(13-21-6-11-24(31)25(32)12-21)29(42)38-16-20-4-2-19(15-36)3-5-20/h2-12,26-27H,13-17,36H2,1H3,(H2,37,41)(H,38,42)/t26-,27+/m1/s1.
What are the key properties of (2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-[[(1R)-3-amino-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-(2-oxopropyl)amino]-3-(3,4-dichlorophenyl)propanamide?
(2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-[[(1R)-3-amino-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-(2-oxopropyl)amino]-3-(3,4-dichlorophenyl)propanamide has a molecular weight of 623.50 g/mol, XLogP of 5.21, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-[[(1R)-3-amino-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-(2-oxopropyl)amino]-3-(3,4-dichlorophenyl)propanamide is sourced from PubChem (CID 71185662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).