N-[(2S)-6-amino-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxohexan-2-yl]-3-chlorobenzamide

C28H34ClF3N4O5 — CID 137365879

About N-[(2S)-6-amino-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxohexan-2-yl]-3-chlorobenzamide

N-[(2S)-6-amino-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxohexan-2-yl]-3-chlorobenzamide (PubChem CID 137365879) has the molecular formula C28H34ClF3N4O5 and a molecular weight of 599.05 g/mol. Its IUPAC name is N-[(2S)-6-amino-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxohexan-2-yl]-3-chlorobenzamide.

Molecular Properties

• Compound Name: N-[(2S)-6-amino-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxohexan-2-yl]-3-chlorobenzamide
• PubChem CID: 137365879
• Molecular Formula: C28H34ClF3N4O5
• Molecular Weight: 599.05 g/mol
• Exact Mass: 598.22
• IUPAC Name: N-[(2S)-6-amino-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxohexan-2-yl]-3-chlorobenzamide
• SMILES: COc1ccc([C@H](NC(=O)[C@H](CCCCN)NC(=O)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
• InChI: InChI=1S/C28H34ClF3N4O5/c1-16(2)22(24(37)28(30,31)32)35-27(40)23(17-10-12-20(41-3)13-11-17)36-26(39)21(9-4-5-14-33)34-25(38)18-7-6-8-19(29)15-18/h6-8,10-13,15-16,21-23H,4-5,9,14,33H2,1-3H3,(H,34,38)(H,35,40)(H,36,39)/t21-,22-,23-/m0/s1
• InChIKey: BYDMMHNQDBFVLP-VABKMULXSA-N
• XLogP: 3.71
• TPSA: 139.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.05
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-6-amino-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxohexan-2-yl]-3-chlorobenzamide?

The IUPAC name of N-[(2S)-6-amino-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxohexan-2-yl]-3-chlorobenzamide (CID 137365879) is N-[(2S)-6-amino-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxohexan-2-yl]-3-chlorobenzamide.

What is the SMILES notation for N-[(2S)-6-amino-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxohexan-2-yl]-3-chlorobenzamide?

The canonical SMILES for N-[(2S)-6-amino-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxohexan-2-yl]-3-chlorobenzamide is COc1ccc([C@H](NC(=O)[C@H](CCCCN)NC(=O)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1.

What is the InChIKey of N-[(2S)-6-amino-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxohexan-2-yl]-3-chlorobenzamide?

The InChIKey is BYDMMHNQDBFVLP-VABKMULXSA-N. The full InChI is InChI=1S/C28H34ClF3N4O5/c1-16(2)22(24(37)28(30,31)32)35-27(40)23(17-10-12-20(41-3)13-11-17)36-26(39)21(9-4-5-14-33)34-25(38)18-7-6-8-19(29)15-18/h6-8,10-13,15-16,21-23H,4-5,9,14,33H2,1-3H3,(H,34,38)(H,35,40)(H,36,39)/t21-,22-,23-/m0/s1.

What are the key properties of N-[(2S)-6-amino-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxohexan-2-yl]-3-chlorobenzamide?

N-[(2S)-6-amino-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxohexan-2-yl]-3-chlorobenzamide has a molecular weight of 599.05 g/mol, XLogP of 3.71, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-6-amino-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxohexan-2-yl]-3-chlorobenzamide is sourced from PubChem (CID 137365879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).