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

C32H45N5O4 — CID 24882338

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

N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide (PubChem CID 24882338) has the molecular formula C32H45N5O4 and a molecular weight of 563.74 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
• PubChem CID: 24882338
• Molecular Formula: C32H45N5O4
• Molecular Weight: 563.74 g/mol
• Exact Mass: 563.35
• IUPAC Name: N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
• SMILES: CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1
• InChI: InChI=1S/C32H45N5O4/c1-3-33-26-18-24(19-27(20-26)37-16-10-15-30(37)39)32(41)36-28(17-23-11-6-4-7-12-23)29(38)21-34-22(2)31(40)35-25-13-8-5-9-14-25/h4,6-7,11-12,18-20,22,25,28-29,33-34,38H,3,5,8-10,13-17,21H2,1-2H3,(H,35,40)(H,36,41)/t22-,28-,29+/m0/s1
• InChIKey: ARWMRRUIIHCDKG-PWUSVURUSA-N
• XLogP: 3.37
• TPSA: 122.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.74
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide (CID 24882338) is N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide.

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

The canonical SMILES for N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide is CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1.

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

The InChIKey is ARWMRRUIIHCDKG-PWUSVURUSA-N. The full InChI is InChI=1S/C32H45N5O4/c1-3-33-26-18-24(19-27(20-26)37-16-10-15-30(37)39)32(41)36-28(17-23-11-6-4-7-12-23)29(38)21-34-22(2)31(40)35-25-13-8-5-9-14-25/h4,6-7,11-12,18-20,22,25,28-29,33-34,38H,3,5,8-10,13-17,21H2,1-2H3,(H,35,40)(H,36,41)/t22-,28-,29+/m0/s1.

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

N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide has a molecular weight of 563.74 g/mol, XLogP of 3.37, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 24882338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).