(3S)-4-oxo-3-[[6-[[3-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]sulfonylamino]-2-phenylhexanoyl]amino]butanoic acid

C24H26N4O7S2 — CID 135559049

IUPAC(3S)-4-oxo-3-[[6-[[3-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]sulfonylamino]-2-phenylhexanoyl]amino]butanoic acid
SMILESO=C[C@H](CC(=O)O)NC(=O)C(CCCCNS(=O)(=O)c1cccc(-c2nsc(=O)[nH]2)c1)c1ccccc1
InChIInChI=1S/C24H26N4O7S2/c29-15-18(14-21(30)31)26-23(32)20(16-7-2-1-3-8-16)11-4-5-12-25-37(34,35)19-10-6-9-17(13-19)22-27-24(33)36-28-22/h1-3,6-10,13,15,18,20,25H,4-5,11-12,14H2,(H,26,32)(H,30,31)(H,27,28,33)/t18-,20?/m0/s1
InChIKeyNREMGSBJJHGTQY-LROBGIAVSA-N
MW546.63 g/mol
LogP1.89
Rot. Bonds14

About (3S)-4-oxo-3-[[6-[[3-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]sulfonylamino]-2-phenylhexanoyl]amino]butanoic acid

(3S)-4-oxo-3-[[6-[[3-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]sulfonylamino]-2-phenylhexanoyl]amino]butanoic acid (PubChem CID 135559049) has the molecular formula C24H26N4O7S2 and a molecular weight of 546.63 g/mol. Its IUPAC name is (3S)-4-oxo-3-[[6-[[3-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]sulfonylamino]-2-phenylhexanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-oxo-3-[[6-[[3-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]sulfonylamino]-2-phenylhexanoyl]amino]butanoic acid
PubChem CID135559049
Molecular FormulaC24H26N4O7S2
Molecular Weight546.63 g/mol
Exact Mass546.12
IUPAC Name(3S)-4-oxo-3-[[6-[[3-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]sulfonylamino]-2-phenylhexanoyl]amino]butanoic acid
SMILESO=C[C@H](CC(=O)O)NC(=O)C(CCCCNS(=O)(=O)c1cccc(-c2nsc(=O)[nH]2)c1)c1ccccc1
InChIInChI=1S/C24H26N4O7S2/c29-15-18(14-21(30)31)26-23(32)20(16-7-2-1-3-8-16)11-4-5-12-25-37(34,35)19-10-6-9-17(13-19)22-27-24(33)36-28-22/h1-3,6-10,13,15,18,20,25H,4-5,11-12,14H2,(H,26,32)(H,30,31)(H,27,28,33)/t18-,20?/m0/s1
InChIKeyNREMGSBJJHGTQY-LROBGIAVSA-N
XLogP1.89
TPSA175.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.63
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S)-4-oxo-3-[[6-[[3-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]sulfonylamino]-2-phenylhexanoyl]amino]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxo-5-phenylhexyl]sulfamoyl]benzoic acid
CID 23645130
5-[[6-[[(2R)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxo-5-thiophen-2-ylhexyl]sulfamoyl]-2-hydroxybenzoic acid
CID 10255842
3-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxohexyl]sulfamoyl]benzoic acid
CID 58594562
4-[(3-chlorophenyl)sulfonylamino]butanoic acid
CID 28829036
2-[4-[2-[(3-chlorophenyl)sulfonylamino]ethyl]phenyl]-4-hydroxybutanoic acid
CID 70371933
(3R)-3-[[6-[(4-amino-3,5-dichlorobenzoyl)amino]-2-thiophen-2-ylhexanoyl]amino]-4-oxobutanoic acid
CID 10051688
3-(1-hydroxyethyl)-N-pentylbenzenesulfonamide
CID 43507340
1-[7-(benzenesulfonamido)-2-oxoheptan-3-yl]-3-(2,6-dioxoheptan-3-yl)urea
CID 58099949
2,3-dioxo-N-(4-phenylbutyl)-1,4-dihydroquinoxaline-6-sulfonamide
CID 24622217
6-[(3-methoxyphenyl)sulfonylamino]hexanoic acid
CID 68502210
2-[2-[2-(benzenesulfonamido)ethylamino]-1-phenylethoxy]-2-oxoacetic acid
CID 70627606
benzyl N-[(5S)-5-[[(2S)-2-[[(2S)-2-amino-2-formyl-6-[(4-methylphenyl)sulfonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 18635959

Frequently Asked Questions

What is the IUPAC name of (3S)-4-oxo-3-[[6-[[3-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]sulfonylamino]-2-phenylhexanoyl]amino]butanoic acid?
The IUPAC name of (3S)-4-oxo-3-[[6-[[3-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]sulfonylamino]-2-phenylhexanoyl]amino]butanoic acid (CID 135559049) is (3S)-4-oxo-3-[[6-[[3-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]sulfonylamino]-2-phenylhexanoyl]amino]butanoic acid.
What is the SMILES notation for (3S)-4-oxo-3-[[6-[[3-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]sulfonylamino]-2-phenylhexanoyl]amino]butanoic acid?
The canonical SMILES for (3S)-4-oxo-3-[[6-[[3-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]sulfonylamino]-2-phenylhexanoyl]amino]butanoic acid is O=C[C@H](CC(=O)O)NC(=O)C(CCCCNS(=O)(=O)c1cccc(-c2nsc(=O)[nH]2)c1)c1ccccc1.
What is the InChIKey of (3S)-4-oxo-3-[[6-[[3-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]sulfonylamino]-2-phenylhexanoyl]amino]butanoic acid?
The InChIKey is NREMGSBJJHGTQY-LROBGIAVSA-N. The full InChI is InChI=1S/C24H26N4O7S2/c29-15-18(14-21(30)31)26-23(32)20(16-7-2-1-3-8-16)11-4-5-12-25-37(34,35)19-10-6-9-17(13-19)22-27-24(33)36-28-22/h1-3,6-10,13,15,18,20,25H,4-5,11-12,14H2,(H,26,32)(H,30,31)(H,27,28,33)/t18-,20?/m0/s1.
What are the key properties of (3S)-4-oxo-3-[[6-[[3-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]sulfonylamino]-2-phenylhexanoyl]amino]butanoic acid?
(3S)-4-oxo-3-[[6-[[3-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]sulfonylamino]-2-phenylhexanoyl]amino]butanoic acid has a molecular weight of 546.63 g/mol, XLogP of 1.89, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-oxo-3-[[6-[[3-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]sulfonylamino]-2-phenylhexanoyl]amino]butanoic acid is sourced from PubChem (CID 135559049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).