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

C31H45N3O6 — CID 59512245

IUPAC[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl N-[(1S)-1-phenylpropyl]carbamate
SMILESCC[C@H](NC(=O)OC[C@@H]1CNC[C@H]1CN(C(=O)c1ccc(OC)c(OCCCOC)c1)C(C)C)c1ccccc1
InChIInChI=1S/C31H45N3O6/c1-6-27(23-11-8-7-9-12-23)33-31(36)40-21-26-19-32-18-25(26)20-34(22(2)3)30(35)24-13-14-28(38-5)29(17-24)39-16-10-15-37-4/h7-9,11-14,17,22,25-27,32H,6,10,15-16,18-21H2,1-5H3,(H,33,36)/t25-,26-,27-/m0/s1
InChIKeyIHMONAZLVUWCET-QKDODKLFSA-N
MW555.72 g/mol
LogP4.67
Rot. Bonds15

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

[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl N-[(1S)-1-phenylpropyl]carbamate (PubChem CID 59512245) 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-[(1S)-1-phenylpropyl]carbamate.

Molecular Properties

Compound Name[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl N-[(1S)-1-phenylpropyl]carbamate
PubChem CID59512245
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-[(1S)-1-phenylpropyl]carbamate
SMILESCC[C@H](NC(=O)OC[C@@H]1CNC[C@H]1CN(C(=O)c1ccc(OC)c(OCCCOC)c1)C(C)C)c1ccccc1
InChIInChI=1S/C31H45N3O6/c1-6-27(23-11-8-7-9-12-23)33-31(36)40-21-26-19-32-18-25(26)20-34(22(2)3)30(35)24-13-14-28(38-5)29(17-24)39-16-10-15-37-4/h7-9,11-14,17,22,25-27,32H,6,10,15-16,18-21H2,1-5H3,(H,33,36)/t25-,26-,27-/m0/s1
InChIKeyIHMONAZLVUWCET-QKDODKLFSA-N
XLogP4.67
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.72
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-[(1S)-1-phenylpropyl]carbamate?
The IUPAC name of [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl N-[(1S)-1-phenylpropyl]carbamate (CID 59512245) is [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl N-[(1S)-1-phenylpropyl]carbamate.
What is the SMILES notation for [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl N-[(1S)-1-phenylpropyl]carbamate?
The canonical SMILES for [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl N-[(1S)-1-phenylpropyl]carbamate is CC[C@H](NC(=O)OC[C@@H]1CNC[C@H]1CN(C(=O)c1ccc(OC)c(OCCCOC)c1)C(C)C)c1ccccc1.
What is the InChIKey of [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl N-[(1S)-1-phenylpropyl]carbamate?
The InChIKey is IHMONAZLVUWCET-QKDODKLFSA-N. The full InChI is InChI=1S/C31H45N3O6/c1-6-27(23-11-8-7-9-12-23)33-31(36)40-21-26-19-32-18-25(26)20-34(22(2)3)30(35)24-13-14-28(38-5)29(17-24)39-16-10-15-37-4/h7-9,11-14,17,22,25-27,32H,6,10,15-16,18-21H2,1-5H3,(H,33,36)/t25-,26-,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-[(1S)-1-phenylpropyl]carbamate?
[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl N-[(1S)-1-phenylpropyl]carbamate has a molecular weight of 555.72 g/mol, XLogP of 4.67, 15 rotatable bonds, 2 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-[(1S)-1-phenylpropyl]carbamate is sourced from PubChem (CID 59512245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).