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

C30H32N4O7S — CID 139683975

IUPAC(2S)-2-[[(2S)-2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCC[C@@H](Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)cc1)C(=O)N[C@@]1(C(=O)O)CCCN1C(=O)c1ccncc1
InChIInChI=1S/C30H32N4O7S/c1-3-22(27(36)32-30(29(38)39)15-6-18-34(30)28(37)24-13-16-31-17-14-24)19-21-9-11-23(12-10-21)25-7-4-5-8-26(25)42(40,41)33-20(2)35/h4-5,7-14,16-17,22H,3,6,15,18-19H2,1-2H3,(H,32,36)(H,33,35)(H,38,39)/t22-,30-/m0/s1
InChIKeyKEGCVXKIFTVSQN-CHJDUVSTSA-N
MW592.67 g/mol
LogP2.98
Rot. Bonds10

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

(2S)-2-[[(2S)-2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 139683975) has the molecular formula C30H32N4O7S and a molecular weight of 592.67 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID139683975
Molecular FormulaC30H32N4O7S
Molecular Weight592.67 g/mol
Exact Mass592.20
IUPAC Name(2S)-2-[[(2S)-2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCC[C@@H](Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)cc1)C(=O)N[C@@]1(C(=O)O)CCCN1C(=O)c1ccncc1
InChIInChI=1S/C30H32N4O7S/c1-3-22(27(36)32-30(29(38)39)15-6-18-34(30)28(37)24-13-16-31-17-14-24)19-21-9-11-23(12-10-21)25-7-4-5-8-26(25)42(40,41)33-20(2)35/h4-5,7-14,16-17,22H,3,6,15,18-19H2,1-2H3,(H,32,36)(H,33,35)(H,38,39)/t22-,30-/m0/s1
InChIKeyKEGCVXKIFTVSQN-CHJDUVSTSA-N
XLogP2.98
TPSA162.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.67
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid (CID 139683975) is (2S)-2-[[(2S)-2-[[4-[2-(acetylsulfamoyl)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-(acetylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid is CC[C@@H](Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)cc1)C(=O)N[C@@]1(C(=O)O)CCCN1C(=O)c1ccncc1.
What is the InChIKey of (2S)-2-[[(2S)-2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is KEGCVXKIFTVSQN-CHJDUVSTSA-N. The full InChI is InChI=1S/C30H32N4O7S/c1-3-22(27(36)32-30(29(38)39)15-6-18-34(30)28(37)24-13-16-31-17-14-24)19-21-9-11-23(12-10-21)25-7-4-5-8-26(25)42(40,41)33-20(2)35/h4-5,7-14,16-17,22H,3,6,15,18-19H2,1-2H3,(H,32,36)(H,33,35)(H,38,39)/t22-,30-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid?
(2S)-2-[[(2S)-2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 592.67 g/mol, XLogP of 2.98, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 139683975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).