N-[[(3S,4S)-4-[[cyclopropyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide

C30H46N4O6 — CID 11851825

About N-[[(3S,4S)-4-[[cyclopropyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide

N-[[(3S,4S)-4-[[cyclopropyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (PubChem CID 11851825) has the molecular formula C30H46N4O6 and a molecular weight of 558.72 g/mol. Its IUPAC name is N-[[(3S,4S)-4-[[cyclopropyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[[(3S,4S)-4-[[cyclopropyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
• PubChem CID: 11851825
• Molecular Formula: C30H46N4O6
• Molecular Weight: 558.72 g/mol
• Exact Mass: 558.34
• IUPAC Name: N-[[(3S,4S)-4-[[cyclopropyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
• SMILES: COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2CN(C(=O)CN2CCCC2=O)C2CC2)C(C)C)ccc1OC
• InChI: InChI=1S/C30H46N4O6/c1-21(2)33(30(37)22-8-11-26(39-4)27(15-22)40-14-6-13-38-3)18-23-16-31-17-24(23)19-34(25-9-10-25)29(36)20-32-12-5-7-28(32)35/h8,11,15,21,23-25,31H,5-7,9-10,12-14,16-20H2,1-4H3/t23-,24-/m0/s1
• InChIKey: STTUUFUUMXBMCJ-ZEQRLZLVSA-N
• XLogP: 2.41
• TPSA: 100.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.72
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	1
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-[[cyclopropyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?

The IUPAC name of N-[[(3S,4S)-4-[[cyclopropyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (CID 11851825) is N-[[(3S,4S)-4-[[cyclopropyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.

What is the SMILES notation for N-[[(3S,4S)-4-[[cyclopropyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?

The canonical SMILES for N-[[(3S,4S)-4-[[cyclopropyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2CN(C(=O)CN2CCCC2=O)C2CC2)C(C)C)ccc1OC.

What is the InChIKey of N-[[(3S,4S)-4-[[cyclopropyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?

The InChIKey is STTUUFUUMXBMCJ-ZEQRLZLVSA-N. The full InChI is InChI=1S/C30H46N4O6/c1-21(2)33(30(37)22-8-11-26(39-4)27(15-22)40-14-6-13-38-3)18-23-16-31-17-24(23)19-34(25-9-10-25)29(36)20-32-12-5-7-28(32)35/h8,11,15,21,23-25,31H,5-7,9-10,12-14,16-20H2,1-4H3/t23-,24-/m0/s1.

What are the key properties of N-[[(3S,4S)-4-[[cyclopropyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?

N-[[(3S,4S)-4-[[cyclopropyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide has a molecular weight of 558.72 g/mol, XLogP of 2.41, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S,4S)-4-[[cyclopropyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is sourced from PubChem (CID 11851825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).