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

C31H45N3O6 — CID 59512384

IUPAC[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl N-benzyl-N-ethylcarbamate
SMILESCCN(Cc1ccccc1)C(=O)OC[C@@H]1CNC[C@H]1CN(C(=O)c1ccc(OC)c(OCCCOC)c1)C(C)C
InChIInChI=1S/C31H45N3O6/c1-6-33(20-24-11-8-7-9-12-24)31(36)40-22-27-19-32-18-26(27)21-34(23(2)3)30(35)25-13-14-28(38-5)29(17-25)39-16-10-15-37-4/h7-9,11-14,17,23,26-27,32H,6,10,15-16,18-22H2,1-5H3/t26-,27-/m0/s1
InChIKeyOMESGJHQZQMQEJ-SVBPBHIXSA-N
MW555.72 g/mol
LogP4.46
Rot. Bonds15

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

[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl N-benzyl-N-ethylcarbamate (PubChem CID 59512384) has the molecular formula C31H45N3O6 and a molecular weight of 555.72 g/mol. Its IUPAC name is [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl N-benzyl-N-ethylcarbamate.

Molecular Properties

Compound Name[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl N-benzyl-N-ethylcarbamate
PubChem CID59512384
Molecular FormulaC31H45N3O6
Molecular Weight555.72 g/mol
Exact Mass555.33
IUPAC Name[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl N-benzyl-N-ethylcarbamate
SMILESCCN(Cc1ccccc1)C(=O)OC[C@@H]1CNC[C@H]1CN(C(=O)c1ccc(OC)c(OCCCOC)c1)C(C)C
InChIInChI=1S/C31H45N3O6/c1-6-33(20-24-11-8-7-9-12-24)31(36)40-22-27-19-32-18-26(27)21-34(23(2)3)30(35)25-13-14-28(38-5)29(17-25)39-16-10-15-37-4/h7-9,11-14,17,23,26-27,32H,6,10,15-16,18-22H2,1-5H3/t26-,27-/m0/s1
InChIKeyOMESGJHQZQMQEJ-SVBPBHIXSA-N
XLogP4.46
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.72
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl N-benzyl-N-ethylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]methyl N-benzyl-N-ethylcarbamate?
The IUPAC name of [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl N-benzyl-N-ethylcarbamate (CID 59512384) is [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl N-benzyl-N-ethylcarbamate.
What is the SMILES notation for [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl N-benzyl-N-ethylcarbamate?
The canonical SMILES for [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl N-benzyl-N-ethylcarbamate is CCN(Cc1ccccc1)C(=O)OC[C@@H]1CNC[C@H]1CN(C(=O)c1ccc(OC)c(OCCCOC)c1)C(C)C.
What is the InChIKey of [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl N-benzyl-N-ethylcarbamate?
The InChIKey is OMESGJHQZQMQEJ-SVBPBHIXSA-N. The full InChI is InChI=1S/C31H45N3O6/c1-6-33(20-24-11-8-7-9-12-24)31(36)40-22-27-19-32-18-26(27)21-34(23(2)3)30(35)25-13-14-28(38-5)29(17-25)39-16-10-15-37-4/h7-9,11-14,17,23,26-27,32H,6,10,15-16,18-22H2,1-5H3/t26-,27-/m0/s1.
What are the key properties of [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl N-benzyl-N-ethylcarbamate?
[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl N-benzyl-N-ethylcarbamate has a molecular weight of 555.72 g/mol, XLogP of 4.46, 15 rotatable bonds, 1 hydrogen bond donors, and 7 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]methyl N-benzyl-N-ethylcarbamate is sourced from PubChem (CID 59512384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).