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

C27H30ClF3N4O6 — CID 137365743

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

(2S)-2-[(3-chlorobenzoyl)amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]pentanediamide (PubChem CID 137365743) has the molecular formula C27H30ClF3N4O6 and a molecular weight of 599.01 g/mol. Its IUPAC name is (2S)-2-[(3-chlorobenzoyl)amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-[(3-chlorobenzoyl)amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]pentanediamide
• PubChem CID: 137365743
• Molecular Formula: C27H30ClF3N4O6
• Molecular Weight: 599.01 g/mol
• Exact Mass: 598.18
• IUPAC Name: (2S)-2-[(3-chlorobenzoyl)amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]pentanediamide
• SMILES: COc1ccc([C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
• InChI: InChI=1S/C27H30ClF3N4O6/c1-14(2)21(23(37)27(29,30)31)34-26(40)22(15-7-9-18(41-3)10-8-15)35-25(39)19(11-12-20(32)36)33-24(38)16-5-4-6-17(28)13-16/h4-10,13-14,19,21-22H,11-12H2,1-3H3,(H2,32,36)(H,33,38)(H,34,40)(H,35,39)/t19-,21-,22-/m0/s1
• InChIKey: RIZQXSHOZYLIDH-BVSLBCMMSA-N
• XLogP: 2.84
• TPSA: 156.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.01
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(3-chlorobenzoyl)amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]pentanediamide (CID 137365743) is (2S)-2-[(3-chlorobenzoyl)amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]pentanediamide.

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

The canonical SMILES for (2S)-2-[(3-chlorobenzoyl)amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]pentanediamide is COc1ccc([C@H](NC(=O)[C@H](CCC(N)=O)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 (2S)-2-[(3-chlorobenzoyl)amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]pentanediamide?

The InChIKey is RIZQXSHOZYLIDH-BVSLBCMMSA-N. The full InChI is InChI=1S/C27H30ClF3N4O6/c1-14(2)21(23(37)27(29,30)31)34-26(40)22(15-7-9-18(41-3)10-8-15)35-25(39)19(11-12-20(32)36)33-24(38)16-5-4-6-17(28)13-16/h4-10,13-14,19,21-22H,11-12H2,1-3H3,(H2,32,36)(H,33,38)(H,34,40)(H,35,39)/t19-,21-,22-/m0/s1.

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

(2S)-2-[(3-chlorobenzoyl)amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]pentanediamide has a molecular weight of 599.01 g/mol, XLogP of 2.84, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3-chlorobenzoyl)amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]pentanediamide is sourced from PubChem (CID 137365743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).