[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-methyl-N-[(2-pyrrol-1-ylphenyl)methyl]carbamate

C33H44N4O6 — CID 118730139

About [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-methyl-N-[(2-pyrrol-1-ylphenyl)methyl]carbamate

[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-methyl-N-[(2-pyrrol-1-ylphenyl)methyl]carbamate (PubChem CID 118730139) has the molecular formula C33H44N4O6 and a molecular weight of 592.74 g/mol. Its IUPAC name is [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-methyl-N-[(2-pyrrol-1-ylphenyl)methyl]carbamate.

Molecular Properties

• Compound Name: [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-methyl-N-[(2-pyrrol-1-ylphenyl)methyl]carbamate
• PubChem CID: 118730139
• Molecular Formula: C33H44N4O6
• Molecular Weight: 592.74 g/mol
• Exact Mass: 592.33
• IUPAC Name: [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-methyl-N-[(2-pyrrol-1-ylphenyl)methyl]carbamate
• SMILES: COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)N(C)Cc2ccccc2-n2cccc2)C(C)C)ccc1OC
• InChI: InChI=1S/C33H44N4O6/c1-24(2)37(32(38)25-13-14-29(41-5)30(19-25)42-18-10-17-40-4)23-27-20-34-21-31(27)43-33(39)35(3)22-26-11-6-7-12-28(26)36-15-8-9-16-36/h6-9,11-16,19,24,27,31,34H,10,17-18,20-23H2,1-5H3/t27-,31+/m0/s1
• InChIKey: LBNOKRYWBYBRSI-JTSJOTPCSA-N
• XLogP: 4.61
• TPSA: 94.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.74
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-methyl-N-[(2-pyrrol-1-ylphenyl)methyl]carbamate?

The IUPAC name of [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-methyl-N-[(2-pyrrol-1-ylphenyl)methyl]carbamate (CID 118730139) is [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-methyl-N-[(2-pyrrol-1-ylphenyl)methyl]carbamate.

What is the SMILES notation for [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-methyl-N-[(2-pyrrol-1-ylphenyl)methyl]carbamate?

The canonical SMILES for [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-methyl-N-[(2-pyrrol-1-ylphenyl)methyl]carbamate is COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)N(C)Cc2ccccc2-n2cccc2)C(C)C)ccc1OC.

What is the InChIKey of [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-methyl-N-[(2-pyrrol-1-ylphenyl)methyl]carbamate?

The InChIKey is LBNOKRYWBYBRSI-JTSJOTPCSA-N. The full InChI is InChI=1S/C33H44N4O6/c1-24(2)37(32(38)25-13-14-29(41-5)30(19-25)42-18-10-17-40-4)23-27-20-34-21-31(27)43-33(39)35(3)22-26-11-6-7-12-28(26)36-15-8-9-16-36/h6-9,11-16,19,24,27,31,34H,10,17-18,20-23H2,1-5H3/t27-,31+/m0/s1.

What are the key properties of [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-methyl-N-[(2-pyrrol-1-ylphenyl)methyl]carbamate?

[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-methyl-N-[(2-pyrrol-1-ylphenyl)methyl]carbamate has a molecular weight of 592.74 g/mol, XLogP of 4.61, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-methyl-N-[(2-pyrrol-1-ylphenyl)methyl]carbamate is sourced from PubChem (CID 118730139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).