2-(benzenesulfonamido)-3-[4-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]imidazol-1-yl]propanoic acid

C33H36N6O7S — CID 22398020

IUPAC2-(benzenesulfonamido)-3-[4-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]imidazol-1-yl]propanoic acid
SMILESCOc1cc(CC(=O)N2CCCC2c2cn(CC(NS(=O)(=O)c3ccccc3)C(=O)O)cn2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C33H36N6O7S/c1-22-9-6-7-12-25(22)35-33(43)36-26-15-14-23(17-30(26)46-2)18-31(40)39-16-8-13-29(39)27-19-38(21-34-27)20-28(32(41)42)37-47(44,45)24-10-4-3-5-11-24/h3-7,9-12,14-15,17,19,21,28-29,37H,8,13,16,18,20H2,1-2H3,(H,41,42)(H2,35,36,43)
InChIKeyKTQNRWLPVOYEKH-UHFFFAOYSA-N
MW660.75 g/mol
LogP4.18
Rot. Bonds12

About 2-(benzenesulfonamido)-3-[4-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]imidazol-1-yl]propanoic acid

2-(benzenesulfonamido)-3-[4-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]imidazol-1-yl]propanoic acid (PubChem CID 22398020) has the molecular formula C33H36N6O7S and a molecular weight of 660.75 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-3-[4-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]imidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-(benzenesulfonamido)-3-[4-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]imidazol-1-yl]propanoic acid
PubChem CID22398020
Molecular FormulaC33H36N6O7S
Molecular Weight660.75 g/mol
Exact Mass660.24
IUPAC Name2-(benzenesulfonamido)-3-[4-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]imidazol-1-yl]propanoic acid
SMILESCOc1cc(CC(=O)N2CCCC2c2cn(CC(NS(=O)(=O)c3ccccc3)C(=O)O)cn2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C33H36N6O7S/c1-22-9-6-7-12-25(22)35-33(43)36-26-15-14-23(17-30(26)46-2)18-31(40)39-16-8-13-29(39)27-19-38(21-34-27)20-28(32(41)42)37-47(44,45)24-10-4-3-5-11-24/h3-7,9-12,14-15,17,19,21,28-29,37H,8,13,16,18,20H2,1-2H3,(H,41,42)(H2,35,36,43)
InChIKeyKTQNRWLPVOYEKH-UHFFFAOYSA-N
XLogP4.18
TPSA171.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.75
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2,2-Difluoro-3-[4-[1-[methyl-[2-[6-[(2-methylphenyl)carbamoylamino]-3-pyridinyl]acetyl]amino]ethyl]imidazol-1-yl]propanoic acid;2-(methanesulfonamido)-3-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid
CID 88142361
[2-(Methanesulfonamido)-3-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoyl] 2,2-difluoro-3-[4-[1-[methyl-[2-[6-[(2-methylphenyl)carbamoylamino]-3-pyridinyl]acetyl]amino]ethyl]imidazol-1-yl]propanoate
CID 88142363
2-Acetamido-3-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid
CID 10188392
3-[4-[1-[[2-[3-Methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]-2-methylpropanoic acid
CID 10208911
2-(Methanesulfonamido)-3-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid
CID 10232682
4-[2-(1-Benzyl-imidazol-4-yl)ethyloxy]benzoyl-2(S)-phenylsulfonylamino-beta-alanine tert-butyl ester
CID 15850721
4-[2-(1-Benzylimidazol-4-yl)ethyloxy]benzoyl-2(S)-phenylsulfonylamino-beta-alanine
CID 15850722
3-[4-[1-[[2-[3-Methoxy-4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid
CID 18313889
3-[4-[1-[[2-[3-Methoxy-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid
CID 18313943
3-[4-[1-[[2-[4-[(2-Methoxyphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid
CID 18313945
3-[4-[1-[[2-[4-[(3-Cyclopentyl-2-pyridinyl)carbamoylamino]-3-methoxyphenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid
CID 18313978
3-[3-Imidazol-1-ylpropyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]amino]propanoic acid
CID 18315197

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamido)-3-[4-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]imidazol-1-yl]propanoic acid?
The IUPAC name of 2-(benzenesulfonamido)-3-[4-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]imidazol-1-yl]propanoic acid (CID 22398020) is 2-(benzenesulfonamido)-3-[4-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]imidazol-1-yl]propanoic acid.
What is the SMILES notation for 2-(benzenesulfonamido)-3-[4-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]imidazol-1-yl]propanoic acid?
The canonical SMILES for 2-(benzenesulfonamido)-3-[4-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]imidazol-1-yl]propanoic acid is COc1cc(CC(=O)N2CCCC2c2cn(CC(NS(=O)(=O)c3ccccc3)C(=O)O)cn2)ccc1NC(=O)Nc1ccccc1C.
What is the InChIKey of 2-(benzenesulfonamido)-3-[4-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]imidazol-1-yl]propanoic acid?
The InChIKey is KTQNRWLPVOYEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O7S/c1-22-9-6-7-12-25(22)35-33(43)36-26-15-14-23(17-30(26)46-2)18-31(40)39-16-8-13-29(39)27-19-38(21-34-27)20-28(32(41)42)37-47(44,45)24-10-4-3-5-11-24/h3-7,9-12,14-15,17,19,21,28-29,37H,8,13,16,18,20H2,1-2H3,(H,41,42)(H2,35,36,43).
What are the key properties of 2-(benzenesulfonamido)-3-[4-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]imidazol-1-yl]propanoic acid?
2-(benzenesulfonamido)-3-[4-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]imidazol-1-yl]propanoic acid has a molecular weight of 660.75 g/mol, XLogP of 4.18, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonamido)-3-[4-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]imidazol-1-yl]propanoic acid is sourced from PubChem (CID 22398020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).