N-[[(3S,4S)-4-[[[(3S)-3-hydroxy-2-oxo-4-phenylbutyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-4-methyl-N-propan-2-ylbenzamide

C31H45N3O5 — CID 142760194

About N-[[(3S,4S)-4-[[[(3S)-3-hydroxy-2-oxo-4-phenylbutyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-4-methyl-N-propan-2-ylbenzamide

N-[[(3S,4S)-4-[[[(3S)-3-hydroxy-2-oxo-4-phenylbutyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-4-methyl-N-propan-2-ylbenzamide (PubChem CID 142760194) has the molecular formula C31H45N3O5 and a molecular weight of 539.72 g/mol. Its IUPAC name is N-[[(3S,4S)-4-[[[(3S)-3-hydroxy-2-oxo-4-phenylbutyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-4-methyl-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[[(3S,4S)-4-[[[(3S)-3-hydroxy-2-oxo-4-phenylbutyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-4-methyl-N-propan-2-ylbenzamide
• PubChem CID: 142760194
• Molecular Formula: C31H45N3O5
• Molecular Weight: 539.72 g/mol
• Exact Mass: 539.34
• IUPAC Name: N-[[(3S,4S)-4-[[[(3S)-3-hydroxy-2-oxo-4-phenylbutyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-4-methyl-N-propan-2-ylbenzamide
• SMILES: COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2CNCC(=O)[C@@H](O)Cc2ccccc2)C(C)C)ccc1C
• InChI: InChI=1S/C31H45N3O5/c1-22(2)34(31(37)25-12-11-23(3)30(16-25)39-14-8-13-38-4)21-27-19-32-17-26(27)18-33-20-29(36)28(35)15-24-9-6-5-7-10-24/h5-7,9-12,16,22,26-28,32-33,35H,8,13-15,17-21H2,1-4H3/t26-,27-,28-/m0/s1
• InChIKey: WWBCXMBBVXQDJH-KCHLEUMXSA-N
• XLogP: 2.86
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.72
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4S)-4-[[[(3S)-3-hydroxy-2-oxo-4-phenylbutyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-4-methyl-N-propan-2-ylbenzamide?

The IUPAC name of N-[[(3S,4S)-4-[[[(3S)-3-hydroxy-2-oxo-4-phenylbutyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-4-methyl-N-propan-2-ylbenzamide (CID 142760194) is N-[[(3S,4S)-4-[[[(3S)-3-hydroxy-2-oxo-4-phenylbutyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-4-methyl-N-propan-2-ylbenzamide.

What is the SMILES notation for N-[[(3S,4S)-4-[[[(3S)-3-hydroxy-2-oxo-4-phenylbutyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-4-methyl-N-propan-2-ylbenzamide?

The canonical SMILES for N-[[(3S,4S)-4-[[[(3S)-3-hydroxy-2-oxo-4-phenylbutyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-4-methyl-N-propan-2-ylbenzamide is COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2CNCC(=O)[C@@H](O)Cc2ccccc2)C(C)C)ccc1C.

What is the InChIKey of N-[[(3S,4S)-4-[[[(3S)-3-hydroxy-2-oxo-4-phenylbutyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-4-methyl-N-propan-2-ylbenzamide?

The InChIKey is WWBCXMBBVXQDJH-KCHLEUMXSA-N. The full InChI is InChI=1S/C31H45N3O5/c1-22(2)34(31(37)25-12-11-23(3)30(16-25)39-14-8-13-38-4)21-27-19-32-17-26(27)18-33-20-29(36)28(35)15-24-9-6-5-7-10-24/h5-7,9-12,16,22,26-28,32-33,35H,8,13-15,17-21H2,1-4H3/t26-,27-,28-/m0/s1.

What are the key properties of N-[[(3S,4S)-4-[[[(3S)-3-hydroxy-2-oxo-4-phenylbutyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-4-methyl-N-propan-2-ylbenzamide?

N-[[(3S,4S)-4-[[[(3S)-3-hydroxy-2-oxo-4-phenylbutyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-4-methyl-N-propan-2-ylbenzamide has a molecular weight of 539.72 g/mol, XLogP of 2.86, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S,4S)-4-[[[(3S)-3-hydroxy-2-oxo-4-phenylbutyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-4-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 142760194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).