N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(5-oxo-2H-pyrrol-1-yl)-5-propoxybenzamide

C33H44N4O5 — CID 23657805

About N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(5-oxo-2H-pyrrol-1-yl)-5-propoxybenzamide

N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(5-oxo-2H-pyrrol-1-yl)-5-propoxybenzamide (PubChem CID 23657805) has the molecular formula C33H44N4O5 and a molecular weight of 576.74 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-(5-oxo-2H-pyrrol-1-yl)-5-propoxybenzamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(5-oxo-2H-pyrrol-1-yl)-5-propoxybenzamide
• PubChem CID: 23657805
• Molecular Formula: C33H44N4O5
• Molecular Weight: 576.74 g/mol
• Exact Mass: 576.33
• IUPAC Name: N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(5-oxo-2H-pyrrol-1-yl)-5-propoxybenzamide
• SMILES: CCCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC2CCCCC2)cc(N2CC=CC2=O)c1
• InChI: InChI=1S/C33H44N4O5/c1-3-17-42-28-20-25(19-27(21-28)37-16-10-15-31(37)39)33(41)36-29(18-24-11-6-4-7-12-24)30(38)22-34-23(2)32(40)35-26-13-8-5-9-14-26/h4,6-7,10-12,15,19-21,23,26,29-30,34,38H,3,5,8-9,13-14,16-18,22H2,1-2H3,(H,35,40)(H,36,41)/t23-,29-,30+/m0/s1
• InChIKey: AXYZCYVCZYZXCY-KEPSJGTLSA-N
• XLogP: 3.51
• TPSA: 120.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.74
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	4
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-(5-oxo-2H-pyrrol-1-yl)-5-propoxybenzamide?

The IUPAC name of N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(5-oxo-2H-pyrrol-1-yl)-5-propoxybenzamide (CID 23657805) is N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(5-oxo-2H-pyrrol-1-yl)-5-propoxybenzamide.

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-(5-oxo-2H-pyrrol-1-yl)-5-propoxybenzamide?

The canonical SMILES for N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(5-oxo-2H-pyrrol-1-yl)-5-propoxybenzamide is CCCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC2CCCCC2)cc(N2CC=CC2=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-(5-oxo-2H-pyrrol-1-yl)-5-propoxybenzamide?

The InChIKey is AXYZCYVCZYZXCY-KEPSJGTLSA-N. The full InChI is InChI=1S/C33H44N4O5/c1-3-17-42-28-20-25(19-27(21-28)37-16-10-15-31(37)39)33(41)36-29(18-24-11-6-4-7-12-24)30(38)22-34-23(2)32(40)35-26-13-8-5-9-14-26/h4,6-7,10-12,15,19-21,23,26,29-30,34,38H,3,5,8-9,13-14,16-18,22H2,1-2H3,(H,35,40)(H,36,41)/t23-,29-,30+/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-(5-oxo-2H-pyrrol-1-yl)-5-propoxybenzamide?

N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(5-oxo-2H-pyrrol-1-yl)-5-propoxybenzamide has a molecular weight of 576.74 g/mol, XLogP of 3.51, 14 rotatable bonds, 4 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-(5-oxo-2H-pyrrol-1-yl)-5-propoxybenzamide is sourced from PubChem (CID 23657805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).