(4S)-4-[(2-chlorophenyl)methylcarbamoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)-6-phenylhexanoic acid

C31H31ClN4O5 — CID 66622950

IUPAC(4S)-4-[(2-chlorophenyl)methylcarbamoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)-6-phenylhexanoic acid
SMILESCN(C(=O)NCc1ccccc1Cl)[C@@H](CCC(=O)O)C(Cc1ccccc1)OC(=O)Nc1cc2ccccc2cn1
InChIInChI=1S/C31H31ClN4O5/c1-36(30(39)34-20-24-13-7-8-14-25(24)32)26(15-16-29(37)38)27(17-21-9-3-2-4-10-21)41-31(40)35-28-18-22-11-5-6-12-23(22)19-33-28/h2-14,18-19,26-27H,15-17,20H2,1H3,(H,34,39)(H,37,38)(H,33,35,40)/t26-,27?/m0/s1
InChIKeyDDJPQRPDCGYWST-QBHOUYDASA-N
MW575.07 g/mol
LogP6.12
Rot. Bonds11

About (4S)-4-[(2-chlorophenyl)methylcarbamoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)-6-phenylhexanoic acid

(4S)-4-[(2-chlorophenyl)methylcarbamoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)-6-phenylhexanoic acid (PubChem CID 66622950) has the molecular formula C31H31ClN4O5 and a molecular weight of 575.07 g/mol. Its IUPAC name is (4S)-4-[(2-chlorophenyl)methylcarbamoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)-6-phenylhexanoic acid.

Molecular Properties

Compound Name(4S)-4-[(2-chlorophenyl)methylcarbamoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)-6-phenylhexanoic acid
PubChem CID66622950
Molecular FormulaC31H31ClN4O5
Molecular Weight575.07 g/mol
Exact Mass574.20
IUPAC Name(4S)-4-[(2-chlorophenyl)methylcarbamoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)-6-phenylhexanoic acid
SMILESCN(C(=O)NCc1ccccc1Cl)[C@@H](CCC(=O)O)C(Cc1ccccc1)OC(=O)Nc1cc2ccccc2cn1
InChIInChI=1S/C31H31ClN4O5/c1-36(30(39)34-20-24-13-7-8-14-25(24)32)26(15-16-29(37)38)27(17-21-9-3-2-4-10-21)41-31(40)35-28-18-22-11-5-6-12-23(22)19-33-28/h2-14,18-19,26-27H,15-17,20H2,1H3,(H,34,39)(H,37,38)(H,33,35,40)/t26-,27?/m0/s1
InChIKeyDDJPQRPDCGYWST-QBHOUYDASA-N
XLogP6.12
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.07
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (4S)-4-[(2-chlorophenyl)methylcarbamoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)-6-phenylhexanoic acid with MolForge

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Related Compounds

[(1S)-3-[(2-chlorophenyl)methylcarbamoyl-methylamino]-1-hydroxypropyl] N-isoquinolin-3-ylcarbamate
CID 140542348
2-[(2-chlorophenyl)methylcarbamoyl-methylamino]butyl N-isoquinolin-3-ylcarbamate
CID 76654859
(5S)-5-[(3-chloro-2-fluorophenyl)methylcarbamoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoic acid
CID 66622947
(5S)-5-[3-(2-chlorophenyl)propanoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoic acid
CID 149486389
[(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-pyridin-2-ylpropyl] N-isoquinolin-3-ylcarbamate
CID 66623039
[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]hexyl] N-isoquinolin-3-ylcarbamate
CID 173001221
[(2S)-2-[(2-chlorophenyl)methylcarbamoyl-methylamino]-4-hydroxybutyl] 2-isoquinolin-3-ylacetate
CID 157275661
[2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-5-piperazin-1-ylpentyl] N-isoquinolin-3-ylcarbamate
CID 66622614
(4S)-4-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)pentanoic acid
CID 157168195
[(2R)-2-[3-(2-chlorophenyl)propanoyl-methylamino]-6-hydroxyhexyl] N-isoquinolin-3-ylcarbamate
CID 153078575
3-[[2-[(2-chlorophenyl)methylamino]acetyl]amino]-N-isoquinolin-3-ylpropanamide
CID 174615679
4-[(2-chlorophenyl)methylamino]-5-phenylpentanoic acid
CID 120511981

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2-chlorophenyl)methylcarbamoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)-6-phenylhexanoic acid?
The IUPAC name of (4S)-4-[(2-chlorophenyl)methylcarbamoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)-6-phenylhexanoic acid (CID 66622950) is (4S)-4-[(2-chlorophenyl)methylcarbamoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)-6-phenylhexanoic acid.
What is the SMILES notation for (4S)-4-[(2-chlorophenyl)methylcarbamoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)-6-phenylhexanoic acid?
The canonical SMILES for (4S)-4-[(2-chlorophenyl)methylcarbamoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)-6-phenylhexanoic acid is CN(C(=O)NCc1ccccc1Cl)[C@@H](CCC(=O)O)C(Cc1ccccc1)OC(=O)Nc1cc2ccccc2cn1.
What is the InChIKey of (4S)-4-[(2-chlorophenyl)methylcarbamoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)-6-phenylhexanoic acid?
The InChIKey is DDJPQRPDCGYWST-QBHOUYDASA-N. The full InChI is InChI=1S/C31H31ClN4O5/c1-36(30(39)34-20-24-13-7-8-14-25(24)32)26(15-16-29(37)38)27(17-21-9-3-2-4-10-21)41-31(40)35-28-18-22-11-5-6-12-23(22)19-33-28/h2-14,18-19,26-27H,15-17,20H2,1H3,(H,34,39)(H,37,38)(H,33,35,40)/t26-,27?/m0/s1.
What are the key properties of (4S)-4-[(2-chlorophenyl)methylcarbamoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)-6-phenylhexanoic acid?
(4S)-4-[(2-chlorophenyl)methylcarbamoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)-6-phenylhexanoic acid has a molecular weight of 575.07 g/mol, XLogP of 6.12, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2-chlorophenyl)methylcarbamoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)-6-phenylhexanoic acid is sourced from PubChem (CID 66622950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).