(2S)-2-[[(2S)-2-[[4-[2-(phenylmethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid

C36H36N4O8S — CID 139684113

IUPAC(2S)-2-[[(2S)-2-[[4-[2-(phenylmethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCC[C@@H](Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCc2ccccc2)cc1)C(=O)N[C@@]1(C(=O)O)CCCN1C(=O)c1ccncc1
InChIInChI=1S/C36H36N4O8S/c1-2-27(32(41)38-36(34(43)44)19-8-22-40(36)33(42)29-17-20-37-21-18-29)23-25-13-15-28(16-14-25)30-11-6-7-12-31(30)49(46,47)39-35(45)48-24-26-9-4-3-5-10-26/h3-7,9-18,20-21,27H,2,8,19,22-24H2,1H3,(H,38,41)(H,39,45)(H,43,44)/t27-,36-/m0/s1
InChIKeyHGGIYWYCHVNMPW-WMELESEDSA-N
MW684.77 g/mol
LogP4.77
Rot. Bonds12

About (2S)-2-[[(2S)-2-[[4-[2-(phenylmethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid

(2S)-2-[[(2S)-2-[[4-[2-(phenylmethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 139684113) has the molecular formula C36H36N4O8S and a molecular weight of 684.77 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[4-[2-(phenylmethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[4-[2-(phenylmethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID139684113
Molecular FormulaC36H36N4O8S
Molecular Weight684.77 g/mol
Exact Mass684.23
IUPAC Name(2S)-2-[[(2S)-2-[[4-[2-(phenylmethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCC[C@@H](Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCc2ccccc2)cc1)C(=O)N[C@@]1(C(=O)O)CCCN1C(=O)c1ccncc1
InChIInChI=1S/C36H36N4O8S/c1-2-27(32(41)38-36(34(43)44)19-8-22-40(36)33(42)29-17-20-37-21-18-29)23-25-13-15-28(16-14-25)30-11-6-7-12-31(30)49(46,47)39-35(45)48-24-26-9-4-3-5-10-26/h3-7,9-18,20-21,27H,2,8,19,22-24H2,1H3,(H,38,41)(H,39,45)(H,43,44)/t27-,36-/m0/s1
InChIKeyHGGIYWYCHVNMPW-WMELESEDSA-N
XLogP4.77
TPSA172.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.77
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-[[(2S)-2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 139683975
methyl 2-[[4-[2-[butanoyl-(2-chlorobenzoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate
CID 139683918
benzyl N-[2-[4-[(6-benzamido-2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]phenyl]sulfonylcarbamate
CID 15236343
benzyl N-(butan-2-ylsulfamoyl)carbamate
CID 176960952
2-methyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 76746304
methyl (2S)-3-[4-[2-(benzoylsulfamoyl)phenyl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 54236278
benzyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate
CID 110798888
(2R)-1-ethyl-2-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 68851576
(2-benzoylphenyl)methyl 5-ethyl-3-[[4-[2-(2-phenylethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylate
CID 19430458
pyridin-4-ylmethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46884834
(2R)-2-ethoxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70104590
benzyl N-[4-(butan-2-ylcarbamoyl)-1-bicyclo[2.2.2]octanyl]carbamate
CID 141121357

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[4-[2-(phenylmethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[4-[2-(phenylmethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid (CID 139684113) is (2S)-2-[[(2S)-2-[[4-[2-(phenylmethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[4-[2-(phenylmethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[4-[2-(phenylmethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid is CC[C@@H](Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCc2ccccc2)cc1)C(=O)N[C@@]1(C(=O)O)CCCN1C(=O)c1ccncc1.
What is the InChIKey of (2S)-2-[[(2S)-2-[[4-[2-(phenylmethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is HGGIYWYCHVNMPW-WMELESEDSA-N. The full InChI is InChI=1S/C36H36N4O8S/c1-2-27(32(41)38-36(34(43)44)19-8-22-40(36)33(42)29-17-20-37-21-18-29)23-25-13-15-28(16-14-25)30-11-6-7-12-31(30)49(46,47)39-35(45)48-24-26-9-4-3-5-10-26/h3-7,9-18,20-21,27H,2,8,19,22-24H2,1H3,(H,38,41)(H,39,45)(H,43,44)/t27-,36-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[4-[2-(phenylmethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid?
(2S)-2-[[(2S)-2-[[4-[2-(phenylmethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 684.77 g/mol, XLogP of 4.77, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[4-[2-(phenylmethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 139684113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).