4-[1-[[(2R)-1-[[3-(2-methyl-4-sulfamoylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]cyclopropyl]benzoic acid

C29H31N3O5S — CID 175989856

IUPAC4-[1-[[(2R)-1-[[3-(2-methyl-4-sulfamoylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]cyclopropyl]benzoic acid
SMILESCc1cc(S(N)(=O)=O)ccc1-c1cccc(CN2CCC[C@@H]2C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c1
InChIInChI=1S/C29H31N3O5S/c1-19-16-24(38(30,36)37)11-12-25(19)22-5-2-4-20(17-22)18-32-15-3-6-26(32)27(33)31-29(13-14-29)23-9-7-21(8-10-23)28(34)35/h2,4-5,7-12,16-17,26H,3,6,13-15,18H2,1H3,(H,31,33)(H,34,35)(H2,30,36,37)/t26-/m1/s1
InChIKeySTPZUNJKDSMHOB-AREMUKBSSA-N
MW533.65 g/mol
LogP3.78
Rot. Bonds8

About 4-[1-[[(2R)-1-[[3-(2-methyl-4-sulfamoylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]cyclopropyl]benzoic acid

4-[1-[[(2R)-1-[[3-(2-methyl-4-sulfamoylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]cyclopropyl]benzoic acid (PubChem CID 175989856) has the molecular formula C29H31N3O5S and a molecular weight of 533.65 g/mol. Its IUPAC name is 4-[1-[[(2R)-1-[[3-(2-methyl-4-sulfamoylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]cyclopropyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[(2R)-1-[[3-(2-methyl-4-sulfamoylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]cyclopropyl]benzoic acid
PubChem CID175989856
Molecular FormulaC29H31N3O5S
Molecular Weight533.65 g/mol
Exact Mass533.20
IUPAC Name4-[1-[[(2R)-1-[[3-(2-methyl-4-sulfamoylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]cyclopropyl]benzoic acid
SMILESCc1cc(S(N)(=O)=O)ccc1-c1cccc(CN2CCC[C@@H]2C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c1
InChIInChI=1S/C29H31N3O5S/c1-19-16-24(38(30,36)37)11-12-25(19)22-5-2-4-20(17-22)18-32-15-3-6-26(32)27(33)31-29(13-14-29)23-9-7-21(8-10-23)28(34)35/h2,4-5,7-12,16-17,26H,3,6,13-15,18H2,1H3,(H,31,33)(H,34,35)(H2,30,36,37)/t26-/m1/s1
InChIKeySTPZUNJKDSMHOB-AREMUKBSSA-N
XLogP3.78
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.65
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[1-[[(2R)-1-[[3-(2-methyl-4-sulfamoylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]cyclopropyl]benzoic acid with MolForge

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Related Compounds

4-[1-[[2-[[3-(2-methyl-4-sulfamoylphenyl)phenyl]methyl]-2-azabicyclo[2.1.1]hexane-1-carbonyl]amino]cyclopropyl]benzoic acid
CID 170764117
4-[(1S)-1-[[(2R)-1-[[3-hydroxy-5-(2-methyl-4-sulfamoylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid
CID 175989872
lithium;4-[1-[[1-[(4-chlorophenyl)methyl]piperidine-2-carbonyl]amino]cyclopropyl]benzoic acid;hydride
CID 173496943
1-[[3-(2-methylphenyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122036442
1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 134799026
1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 134798064
(2S)-1-[(3-methylphenyl)methyl]-N-methylsulfonylpiperidine-2-carboxamide
CID 97308397
(2R)-1-[(3-methylphenyl)methyl]-N-methylsulfonylpiperidine-2-carboxamide
CID 97308396
1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-cyclopentylpyrrolidine-2-carboxamide
CID 134799361
4-[(1S)-1-[[(2R,4R)-1-[[3-(4-carbamoyl-2-methylphenyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]benzoic acid
CID 170764122
4-[[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]methyl]benzoic acid
CID 124703936
(2S)-N-(benzenesulfonyl)-1-benzylpyrrolidine-2-carboxamide
CID 97249158

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[(2R)-1-[[3-(2-methyl-4-sulfamoylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]cyclopropyl]benzoic acid?
The IUPAC name of 4-[1-[[(2R)-1-[[3-(2-methyl-4-sulfamoylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]cyclopropyl]benzoic acid (CID 175989856) is 4-[1-[[(2R)-1-[[3-(2-methyl-4-sulfamoylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]cyclopropyl]benzoic acid.
What is the SMILES notation for 4-[1-[[(2R)-1-[[3-(2-methyl-4-sulfamoylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]cyclopropyl]benzoic acid?
The canonical SMILES for 4-[1-[[(2R)-1-[[3-(2-methyl-4-sulfamoylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]cyclopropyl]benzoic acid is Cc1cc(S(N)(=O)=O)ccc1-c1cccc(CN2CCC[C@@H]2C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c1.
What is the InChIKey of 4-[1-[[(2R)-1-[[3-(2-methyl-4-sulfamoylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]cyclopropyl]benzoic acid?
The InChIKey is STPZUNJKDSMHOB-AREMUKBSSA-N. The full InChI is InChI=1S/C29H31N3O5S/c1-19-16-24(38(30,36)37)11-12-25(19)22-5-2-4-20(17-22)18-32-15-3-6-26(32)27(33)31-29(13-14-29)23-9-7-21(8-10-23)28(34)35/h2,4-5,7-12,16-17,26H,3,6,13-15,18H2,1H3,(H,31,33)(H,34,35)(H2,30,36,37)/t26-/m1/s1.
What are the key properties of 4-[1-[[(2R)-1-[[3-(2-methyl-4-sulfamoylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]cyclopropyl]benzoic acid?
4-[1-[[(2R)-1-[[3-(2-methyl-4-sulfamoylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]cyclopropyl]benzoic acid has a molecular weight of 533.65 g/mol, XLogP of 3.78, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[(2R)-1-[[3-(2-methyl-4-sulfamoylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]cyclopropyl]benzoic acid is sourced from PubChem (CID 175989856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).