[(2S)-4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]butyl] N-(6-fluoroisoquinolin-3-yl)carbamate

C27H30ClF2N5O5 — CID 159951468

About [(2S)-4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]butyl] N-(6-fluoroisoquinolin-3-yl)carbamate

[(2S)-4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]butyl] N-(6-fluoroisoquinolin-3-yl)carbamate (PubChem CID 159951468) has the molecular formula C27H30ClF2N5O5 and a molecular weight of 578.02 g/mol. Its IUPAC name is [(2S)-4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]butyl] N-(6-fluoroisoquinolin-3-yl)carbamate.

Molecular Properties

• Compound Name: [(2S)-4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]butyl] N-(6-fluoroisoquinolin-3-yl)carbamate
• PubChem CID: 159951468
• Molecular Formula: C27H30ClF2N5O5
• Molecular Weight: 578.02 g/mol
• Exact Mass: 577.19
• IUPAC Name: [(2S)-4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]butyl] N-(6-fluoroisoquinolin-3-yl)carbamate
• SMILES: CN(C(=O)CCc1cccc(F)c1Cl)[C@@H](CCNC(=O)[C@@H](N)CO)COC(=O)Nc1cc2cc(F)ccc2cn1
• InChI: InChI=1S/C27H30ClF2N5O5/c1-35(24(37)8-6-16-3-2-4-21(30)25(16)28)20(9-10-32-26(38)22(31)14-36)15-40-27(39)34-23-12-18-11-19(29)7-5-17(18)13-33-23/h2-5,7,11-13,20,22,36H,6,8-10,14-15,31H2,1H3,(H,32,38)(H,33,34,39)/t20-,22-/m0/s1
• InChIKey: OCEADUAMVIHADZ-UNMCSNQZSA-N
• XLogP: 3.00
• TPSA: 146.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.02
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]butyl] N-(6-fluoroisoquinolin-3-yl)carbamate?

The IUPAC name of [(2S)-4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]butyl] N-(6-fluoroisoquinolin-3-yl)carbamate (CID 159951468) is [(2S)-4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]butyl] N-(6-fluoroisoquinolin-3-yl)carbamate.

What is the SMILES notation for [(2S)-4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]butyl] N-(6-fluoroisoquinolin-3-yl)carbamate?

The canonical SMILES for [(2S)-4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]butyl] N-(6-fluoroisoquinolin-3-yl)carbamate is CN(C(=O)CCc1cccc(F)c1Cl)[C@@H](CCNC(=O)[C@@H](N)CO)COC(=O)Nc1cc2cc(F)ccc2cn1.

What is the InChIKey of [(2S)-4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]butyl] N-(6-fluoroisoquinolin-3-yl)carbamate?

The InChIKey is OCEADUAMVIHADZ-UNMCSNQZSA-N. The full InChI is InChI=1S/C27H30ClF2N5O5/c1-35(24(37)8-6-16-3-2-4-21(30)25(16)28)20(9-10-32-26(38)22(31)14-36)15-40-27(39)34-23-12-18-11-19(29)7-5-17(18)13-33-23/h2-5,7,11-13,20,22,36H,6,8-10,14-15,31H2,1H3,(H,32,38)(H,33,34,39)/t20-,22-/m0/s1.

What are the key properties of [(2S)-4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]butyl] N-(6-fluoroisoquinolin-3-yl)carbamate?

[(2S)-4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]butyl] N-(6-fluoroisoquinolin-3-yl)carbamate has a molecular weight of 578.02 g/mol, XLogP of 3.00, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]butyl] N-(6-fluoroisoquinolin-3-yl)carbamate is sourced from PubChem (CID 159951468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).