N-[4-[(1-hydroxy-3-naphthalen-1-ylpropan-2-yl)amino]-4-oxo-1-phenylbutan-2-yl]-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide

C33H40N4O4 — CID 129199313

About N-[4-[(1-hydroxy-3-naphthalen-1-ylpropan-2-yl)amino]-4-oxo-1-phenylbutan-2-yl]-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide

N-[4-[(1-hydroxy-3-naphthalen-1-ylpropan-2-yl)amino]-4-oxo-1-phenylbutan-2-yl]-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 129199313) has the molecular formula C33H40N4O4 and a molecular weight of 556.71 g/mol. Its IUPAC name is N-[4-[(1-hydroxy-3-naphthalen-1-ylpropan-2-yl)amino]-4-oxo-1-phenylbutan-2-yl]-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(1-hydroxy-3-naphthalen-1-ylpropan-2-yl)amino]-4-oxo-1-phenylbutan-2-yl]-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide
• PubChem CID: 129199313
• Molecular Formula: C33H40N4O4
• Molecular Weight: 556.71 g/mol
• Exact Mass: 556.30
• IUPAC Name: N-[4-[(1-hydroxy-3-naphthalen-1-ylpropan-2-yl)amino]-4-oxo-1-phenylbutan-2-yl]-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide
• SMILES: O=C(CC(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C1CCCN1)NC(CO)Cc1cccc2ccccc12
• InChI: InChI=1S/C33H40N4O4/c38-22-27(20-25-13-6-12-24-11-4-5-14-28(24)25)35-31(39)21-26(19-23-9-2-1-3-10-23)36-32(40)30-16-8-18-37(30)33(41)29-15-7-17-34-29/h1-6,9-14,26-27,29-30,34,38H,7-8,15-22H2,(H,35,39)(H,36,40)
• InChIKey: JAPROMFHZAGIMJ-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 110.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.71
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1-hydroxy-3-naphthalen-1-ylpropan-2-yl)amino]-4-oxo-1-phenylbutan-2-yl]-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide?

The IUPAC name of N-[4-[(1-hydroxy-3-naphthalen-1-ylpropan-2-yl)amino]-4-oxo-1-phenylbutan-2-yl]-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide (CID 129199313) is N-[4-[(1-hydroxy-3-naphthalen-1-ylpropan-2-yl)amino]-4-oxo-1-phenylbutan-2-yl]-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[4-[(1-hydroxy-3-naphthalen-1-ylpropan-2-yl)amino]-4-oxo-1-phenylbutan-2-yl]-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide?

The canonical SMILES for N-[4-[(1-hydroxy-3-naphthalen-1-ylpropan-2-yl)amino]-4-oxo-1-phenylbutan-2-yl]-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide is O=C(CC(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C1CCCN1)NC(CO)Cc1cccc2ccccc12.

What is the InChIKey of N-[4-[(1-hydroxy-3-naphthalen-1-ylpropan-2-yl)amino]-4-oxo-1-phenylbutan-2-yl]-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide?

The InChIKey is JAPROMFHZAGIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O4/c38-22-27(20-25-13-6-12-24-11-4-5-14-28(24)25)35-31(39)21-26(19-23-9-2-1-3-10-23)36-32(40)30-16-8-18-37(30)33(41)29-15-7-17-34-29/h1-6,9-14,26-27,29-30,34,38H,7-8,15-22H2,(H,35,39)(H,36,40).

What are the key properties of N-[4-[(1-hydroxy-3-naphthalen-1-ylpropan-2-yl)amino]-4-oxo-1-phenylbutan-2-yl]-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide?

N-[4-[(1-hydroxy-3-naphthalen-1-ylpropan-2-yl)amino]-4-oxo-1-phenylbutan-2-yl]-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 556.71 g/mol, XLogP of 2.72, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1-hydroxy-3-naphthalen-1-ylpropan-2-yl)amino]-4-oxo-1-phenylbutan-2-yl]-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 129199313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).