[(3S,4R)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl N-benzylcarbamate

C29H41N3O6 — CID 91330594

About [(3S,4R)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl N-benzylcarbamate

[(3S,4R)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl N-benzylcarbamate (PubChem CID 91330594) has the molecular formula C29H41N3O6 and a molecular weight of 527.66 g/mol. Its IUPAC name is [(3S,4R)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl N-benzylcarbamate.

Molecular Properties

• Compound Name: [(3S,4R)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl N-benzylcarbamate
• PubChem CID: 91330594
• Molecular Formula: C29H41N3O6
• Molecular Weight: 527.66 g/mol
• Exact Mass: 527.30
• IUPAC Name: [(3S,4R)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl N-benzylcarbamate
• SMILES: COCCCOc1cc(C(=O)N(C[C@H]2CNC[C@H]2COC(=O)NCc2ccccc2)C(C)C)ccc1OC
• InChI: InChI=1S/C29H41N3O6/c1-21(2)32(28(33)23-11-12-26(36-4)27(15-23)37-14-8-13-35-3)19-24-17-30-18-25(24)20-38-29(34)31-16-22-9-6-5-7-10-22/h5-7,9-12,15,21,24-25,30H,8,13-14,16-20H2,1-4H3,(H,31,34)/t24-,25+/m1/s1
• InChIKey: ZIEBPGDBXPWZQH-RPBOFIJWSA-N
• XLogP: 3.72
• TPSA: 98.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.66
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
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 [(3S,4R)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl N-benzylcarbamate?

The IUPAC name of [(3S,4R)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl N-benzylcarbamate (CID 91330594) is [(3S,4R)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl N-benzylcarbamate.

What is the SMILES notation for [(3S,4R)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl N-benzylcarbamate?

The canonical SMILES for [(3S,4R)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl N-benzylcarbamate is COCCCOc1cc(C(=O)N(C[C@H]2CNC[C@H]2COC(=O)NCc2ccccc2)C(C)C)ccc1OC.

What is the InChIKey of [(3S,4R)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl N-benzylcarbamate?

The InChIKey is ZIEBPGDBXPWZQH-RPBOFIJWSA-N. The full InChI is InChI=1S/C29H41N3O6/c1-21(2)32(28(33)23-11-12-26(36-4)27(15-23)37-14-8-13-35-3)19-24-17-30-18-25(24)20-38-29(34)31-16-22-9-6-5-7-10-22/h5-7,9-12,15,21,24-25,30H,8,13-14,16-20H2,1-4H3,(H,31,34)/t24-,25+/m1/s1.

What are the key properties of [(3S,4R)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl N-benzylcarbamate?

[(3S,4R)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl N-benzylcarbamate has a molecular weight of 527.66 g/mol, XLogP of 3.72, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl N-benzylcarbamate is sourced from PubChem (CID 91330594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).