N-[[(3S,4S)-4-[benzylsulfonyl(methyl)amino]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide

C28H41N3O6S — CID 59272020

IUPACN-[[(3S,4S)-4-[benzylsulfonyl(methyl)amino]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
SMILESCOCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2N(C)S(=O)(=O)Cc2ccccc2)C(C)C)ccc1OC
InChIInChI=1S/C28H41N3O6S/c1-21(2)31(28(32)23-12-13-26(36-5)27(16-23)37-15-9-14-35-4)19-24-17-29-18-25(24)30(3)38(33,34)20-22-10-7-6-8-11-22/h6-8,10-13,16,21,24-25,29H,9,14-15,17-20H2,1-5H3/t24-,25+/m0/s1
InChIKeyMWRWLHRYTHBVST-LOSJGSFVSA-N
MW547.72 g/mol
LogP3.01
Rot. Bonds14

About N-[[(3S,4S)-4-[benzylsulfonyl(methyl)amino]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide

N-[[(3S,4S)-4-[benzylsulfonyl(methyl)amino]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (PubChem CID 59272020) has the molecular formula C28H41N3O6S and a molecular weight of 547.72 g/mol. Its IUPAC name is N-[[(3S,4S)-4-[benzylsulfonyl(methyl)amino]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[[(3S,4S)-4-[benzylsulfonyl(methyl)amino]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
PubChem CID59272020
Molecular FormulaC28H41N3O6S
Molecular Weight547.72 g/mol
Exact Mass547.27
IUPAC NameN-[[(3S,4S)-4-[benzylsulfonyl(methyl)amino]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
SMILESCOCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2N(C)S(=O)(=O)Cc2ccccc2)C(C)C)ccc1OC
InChIInChI=1S/C28H41N3O6S/c1-21(2)31(28(32)23-12-13-26(36-5)27(16-23)37-15-9-14-35-4)19-24-17-29-18-25(24)30(3)38(33,34)20-22-10-7-6-8-11-22/h6-8,10-13,16,21,24-25,29H,9,14-15,17-20H2,1-5H3/t24-,25+/m0/s1
InChIKeyMWRWLHRYTHBVST-LOSJGSFVSA-N
XLogP3.01
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.72
LogP ≤ 53.01
H-Bond Donors ≤ 51
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 N-[[(3S,4S)-4-[benzylsulfonyl(methyl)amino]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?
The IUPAC name of N-[[(3S,4S)-4-[benzylsulfonyl(methyl)amino]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (CID 59272020) is N-[[(3S,4S)-4-[benzylsulfonyl(methyl)amino]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[[(3S,4S)-4-[benzylsulfonyl(methyl)amino]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?
The canonical SMILES for N-[[(3S,4S)-4-[benzylsulfonyl(methyl)amino]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2N(C)S(=O)(=O)Cc2ccccc2)C(C)C)ccc1OC.
What is the InChIKey of N-[[(3S,4S)-4-[benzylsulfonyl(methyl)amino]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?
The InChIKey is MWRWLHRYTHBVST-LOSJGSFVSA-N. The full InChI is InChI=1S/C28H41N3O6S/c1-21(2)31(28(32)23-12-13-26(36-5)27(16-23)37-15-9-14-35-4)19-24-17-29-18-25(24)30(3)38(33,34)20-22-10-7-6-8-11-22/h6-8,10-13,16,21,24-25,29H,9,14-15,17-20H2,1-5H3/t24-,25+/m0/s1.
What are the key properties of N-[[(3S,4S)-4-[benzylsulfonyl(methyl)amino]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?
N-[[(3S,4S)-4-[benzylsulfonyl(methyl)amino]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide has a molecular weight of 547.72 g/mol, XLogP of 3.01, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4S)-4-[benzylsulfonyl(methyl)amino]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is sourced from PubChem (CID 59272020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).