[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(phenylmethoxycarbonylamino)propyl]-(6-fluoroisoquinolin-3-yl)carbamic acid

C30H28ClF2N5O5 — CID 91544812

About [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(phenylmethoxycarbonylamino)propyl]-(6-fluoroisoquinolin-3-yl)carbamic acid

[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(phenylmethoxycarbonylamino)propyl]-(6-fluoroisoquinolin-3-yl)carbamic acid (PubChem CID 91544812) has the molecular formula C30H28ClF2N5O5 and a molecular weight of 612.03 g/mol. Its IUPAC name is [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(phenylmethoxycarbonylamino)propyl]-(6-fluoroisoquinolin-3-yl)carbamic acid.

Molecular Properties

• Compound Name: [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(phenylmethoxycarbonylamino)propyl]-(6-fluoroisoquinolin-3-yl)carbamic acid
• PubChem CID: 91544812
• Molecular Formula: C30H28ClF2N5O5
• Molecular Weight: 612.03 g/mol
• Exact Mass: 611.17
• IUPAC Name: [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(phenylmethoxycarbonylamino)propyl]-(6-fluoroisoquinolin-3-yl)carbamic acid
• SMILES: CN(C(=O)NCc1cccc(F)c1Cl)[C@@H](CNC(=O)OCc1ccccc1)CN(C(=O)O)c1cc2cc(F)ccc2cn1
• InChI: InChI=1S/C30H28ClF2N5O5/c1-37(28(39)35-15-21-8-5-9-25(33)27(21)31)24(16-36-29(40)43-18-19-6-3-2-4-7-19)17-38(30(41)42)26-13-22-12-23(32)11-10-20(22)14-34-26/h2-14,24H,15-18H2,1H3,(H,35,39)(H,36,40)(H,41,42)/t24-/m0/s1
• InChIKey: GVSOBJMHFFMVOQ-DEOSSOPVSA-N
• XLogP: 5.79
• TPSA: 124.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.03
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(phenylmethoxycarbonylamino)propyl]-(6-fluoroisoquinolin-3-yl)carbamic acid?

The IUPAC name of [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(phenylmethoxycarbonylamino)propyl]-(6-fluoroisoquinolin-3-yl)carbamic acid (CID 91544812) is [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(phenylmethoxycarbonylamino)propyl]-(6-fluoroisoquinolin-3-yl)carbamic acid.

What is the SMILES notation for [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(phenylmethoxycarbonylamino)propyl]-(6-fluoroisoquinolin-3-yl)carbamic acid?

The canonical SMILES for [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(phenylmethoxycarbonylamino)propyl]-(6-fluoroisoquinolin-3-yl)carbamic acid is CN(C(=O)NCc1cccc(F)c1Cl)[C@@H](CNC(=O)OCc1ccccc1)CN(C(=O)O)c1cc2cc(F)ccc2cn1.

What is the InChIKey of [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(phenylmethoxycarbonylamino)propyl]-(6-fluoroisoquinolin-3-yl)carbamic acid?

The InChIKey is GVSOBJMHFFMVOQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H28ClF2N5O5/c1-37(28(39)35-15-21-8-5-9-25(33)27(21)31)24(16-36-29(40)43-18-19-6-3-2-4-7-19)17-38(30(41)42)26-13-22-12-23(32)11-10-20(22)14-34-26/h2-14,24H,15-18H2,1H3,(H,35,39)(H,36,40)(H,41,42)/t24-/m0/s1.

What are the key properties of [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(phenylmethoxycarbonylamino)propyl]-(6-fluoroisoquinolin-3-yl)carbamic acid?

[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(phenylmethoxycarbonylamino)propyl]-(6-fluoroisoquinolin-3-yl)carbamic acid has a molecular weight of 612.03 g/mol, XLogP of 5.79, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(phenylmethoxycarbonylamino)propyl]-(6-fluoroisoquinolin-3-yl)carbamic acid is sourced from PubChem (CID 91544812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).