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

C26H29ClF2N6O5 — CID 66622407

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

[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]butyl] N-(6-fluoroisoquinolin-3-yl)carbamate (PubChem CID 66622407) has the molecular formula C26H29ClF2N6O5 and a molecular weight of 579.00 g/mol. Its IUPAC name is [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]butyl] N-(6-fluoroisoquinolin-3-yl)carbamate.

Molecular Properties

• Compound Name: [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]butyl] N-(6-fluoroisoquinolin-3-yl)carbamate
• PubChem CID: 66622407
• Molecular Formula: C26H29ClF2N6O5
• Molecular Weight: 579.00 g/mol
• Exact Mass: 578.19
• IUPAC Name: [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]butyl] N-(6-fluoroisoquinolin-3-yl)carbamate
• SMILES: CC(=O)N(NCc1cccc(F)c1Cl)[C@@H](CCNC(=O)[C@@H](N)CO)COC(=O)Nc1cc2cc(F)ccc2cn1
• InChI: InChI=1S/C26H29ClF2N6O5/c1-15(37)35(33-12-17-3-2-4-21(29)24(17)27)20(7-8-31-25(38)22(30)13-36)14-40-26(39)34-23-10-18-9-19(28)6-5-16(18)11-32-23/h2-6,9-11,20,22,33,36H,7-8,12-14,30H2,1H3,(H,31,38)(H,32,34,39)/t20-,22-/m0/s1
• InChIKey: CTZKVKRXGSGNNT-UNMCSNQZSA-N
• XLogP: 2.46
• TPSA: 158.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.00
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]butyl] N-(6-fluoroisoquinolin-3-yl)carbamate (CID 66622407) is [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]butyl] N-(6-fluoroisoquinolin-3-yl)carbamate.

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

The canonical SMILES for [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]butyl] N-(6-fluoroisoquinolin-3-yl)carbamate is CC(=O)N(NCc1cccc(F)c1Cl)[C@@H](CCNC(=O)[C@@H](N)CO)COC(=O)Nc1cc2cc(F)ccc2cn1.

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

The InChIKey is CTZKVKRXGSGNNT-UNMCSNQZSA-N. The full InChI is InChI=1S/C26H29ClF2N6O5/c1-15(37)35(33-12-17-3-2-4-21(29)24(17)27)20(7-8-31-25(38)22(30)13-36)14-40-26(39)34-23-10-18-9-19(28)6-5-16(18)11-32-23/h2-6,9-11,20,22,33,36H,7-8,12-14,30H2,1H3,(H,31,38)(H,32,34,39)/t20-,22-/m0/s1.

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

[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]butyl] N-(6-fluoroisoquinolin-3-yl)carbamate has a molecular weight of 579.00 g/mol, XLogP of 2.46, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]butyl] N-(6-fluoroisoquinolin-3-yl)carbamate is sourced from PubChem (CID 66622407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).