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

C33H48N4O6 — CID 118730140

IUPAC[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]carbamate
SMILESCOCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)N(C)Cc2ccccc2N2CCCC2)C(C)C)ccc1OC
InChIInChI=1S/C33H48N4O6/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/h6-7,11-14,19,24,27,31,34H,8-10,15-18,20-23H2,1-5H3/t27-,31+/m0/s1
InChIKeyAVSGFIKKJYKTKT-JTSJOTPCSA-N
MW596.77 g/mol
LogP4.42
Rot. Bonds14

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

[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]carbamate (PubChem CID 118730140) has the molecular formula C33H48N4O6 and a molecular weight of 596.77 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-pyrrolidin-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-pyrrolidin-1-ylphenyl)methyl]carbamate
PubChem CID118730140
Molecular FormulaC33H48N4O6
Molecular Weight596.77 g/mol
Exact Mass596.36
IUPAC Name[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]carbamate
SMILESCOCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)N(C)Cc2ccccc2N2CCCC2)C(C)C)ccc1OC
InChIInChI=1S/C33H48N4O6/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/h6-7,11-14,19,24,27,31,34H,8-10,15-18,20-23H2,1-5H3/t27-,31+/m0/s1
InChIKeyAVSGFIKKJYKTKT-JTSJOTPCSA-N
XLogP4.42
TPSA92.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.77
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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] N-methyl-N-[(2-pyrrolidin-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-pyrrolidin-1-ylphenyl)methyl]carbamate (CID 118730140) is [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-methyl-N-[(2-pyrrolidin-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-pyrrolidin-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-pyrrolidin-1-ylphenyl)methyl]carbamate is COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)N(C)Cc2ccccc2N2CCCC2)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-pyrrolidin-1-ylphenyl)methyl]carbamate?
The InChIKey is AVSGFIKKJYKTKT-JTSJOTPCSA-N. The full InChI is InChI=1S/C33H48N4O6/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/h6-7,11-14,19,24,27,31,34H,8-10,15-18,20-23H2,1-5H3/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-pyrrolidin-1-ylphenyl)methyl]carbamate?
[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]carbamate has a molecular weight of 596.77 g/mol, XLogP of 4.42, 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-pyrrolidin-1-ylphenyl)methyl]carbamate is sourced from PubChem (CID 118730140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).