N-[(2S,3S)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-cyclopentyl-5-(2-oxopyrrolidin-1-yl)benzamide

C35H48N4O4 — CID 69360680

About N-[(2S,3S)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-cyclopentyl-5-(2-oxopyrrolidin-1-yl)benzamide

N-[(2S,3S)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-cyclopentyl-5-(2-oxopyrrolidin-1-yl)benzamide (PubChem CID 69360680) has the molecular formula C35H48N4O4 and a molecular weight of 588.79 g/mol. Its IUPAC name is N-[(2S,3S)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-cyclopentyl-5-(2-oxopyrrolidin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-cyclopentyl-5-(2-oxopyrrolidin-1-yl)benzamide
• PubChem CID: 69360680
• Molecular Formula: C35H48N4O4
• Molecular Weight: 588.79 g/mol
• Exact Mass: 588.37
• IUPAC Name: N-[(2S,3S)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-cyclopentyl-5-(2-oxopyrrolidin-1-yl)benzamide
• SMILES: C[C@H](NC[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(C2CCCC2)cc(N2CCCC2=O)c1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C35H48N4O4/c1-24(34(42)37-29-15-6-3-7-16-29)36-23-32(40)31(19-25-11-4-2-5-12-25)38-35(43)28-20-27(26-13-8-9-14-26)21-30(22-28)39-18-10-17-33(39)41/h2,4-5,11-12,20-22,24,26,29,31-32,36,40H,3,6-10,13-19,23H2,1H3,(H,37,42)(H,38,43)/t24-,31-,32-/m0/s1
• InChIKey: VFMHSVBNQNYIHL-WGFGNGDISA-N
• XLogP: 4.60
• TPSA: 110.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.79
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-cyclopentyl-5-(2-oxopyrrolidin-1-yl)benzamide?

The IUPAC name of N-[(2S,3S)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-cyclopentyl-5-(2-oxopyrrolidin-1-yl)benzamide (CID 69360680) is N-[(2S,3S)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-cyclopentyl-5-(2-oxopyrrolidin-1-yl)benzamide.

What is the SMILES notation for N-[(2S,3S)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-cyclopentyl-5-(2-oxopyrrolidin-1-yl)benzamide?

The canonical SMILES for N-[(2S,3S)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-cyclopentyl-5-(2-oxopyrrolidin-1-yl)benzamide is C[C@H](NC[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(C2CCCC2)cc(N2CCCC2=O)c1)C(=O)NC1CCCCC1.

What is the InChIKey of N-[(2S,3S)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-cyclopentyl-5-(2-oxopyrrolidin-1-yl)benzamide?

The InChIKey is VFMHSVBNQNYIHL-WGFGNGDISA-N. The full InChI is InChI=1S/C35H48N4O4/c1-24(34(42)37-29-15-6-3-7-16-29)36-23-32(40)31(19-25-11-4-2-5-12-25)38-35(43)28-20-27(26-13-8-9-14-26)21-30(22-28)39-18-10-17-33(39)41/h2,4-5,11-12,20-22,24,26,29,31-32,36,40H,3,6-10,13-19,23H2,1H3,(H,37,42)(H,38,43)/t24-,31-,32-/m0/s1.

What are the key properties of N-[(2S,3S)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-cyclopentyl-5-(2-oxopyrrolidin-1-yl)benzamide?

N-[(2S,3S)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-cyclopentyl-5-(2-oxopyrrolidin-1-yl)benzamide has a molecular weight of 588.79 g/mol, XLogP of 4.60, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-cyclopentyl-5-(2-oxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 69360680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).