2-[2-[(E)-3-amino-3-oxoprop-1-enyl]-4-[2-(methanesulfonamido)-3-oxo-3-(pentylamino)propyl]-N-oxaloanilino]benzoic acid

C27H32N4O9S — CID 6118992

IUPAC2-[2-[(E)-3-amino-3-oxoprop-1-enyl]-4-[2-(methanesulfonamido)-3-oxo-3-(pentylamino)propyl]-N-oxaloanilino]benzoic acid
SMILESCCCCCNC(=O)C(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c(/C=C/C(N)=O)c1)NS(C)(=O)=O
InChIInChI=1S/C27H32N4O9S/c1-3-4-7-14-29-24(33)20(30-41(2,39)40)16-17-10-12-21(18(15-17)11-13-23(28)32)31(25(34)27(37)38)22-9-6-5-8-19(22)26(35)36/h5-6,8-13,15,20,30H,3-4,7,14,16H2,1-2H3,(H2,28,32)(H,29,33)(H,35,36)(H,37,38)/b13-11+
InChIKeyFSRCMOQVSVRBJH-ACCUITESSA-N
MW588.64 g/mol
LogP1.40
Rot. Bonds14

About 2-[2-[(E)-3-amino-3-oxoprop-1-enyl]-4-[2-(methanesulfonamido)-3-oxo-3-(pentylamino)propyl]-N-oxaloanilino]benzoic acid

2-[2-[(E)-3-amino-3-oxoprop-1-enyl]-4-[2-(methanesulfonamido)-3-oxo-3-(pentylamino)propyl]-N-oxaloanilino]benzoic acid (PubChem CID 6118992) has the molecular formula C27H32N4O9S and a molecular weight of 588.64 g/mol. Its IUPAC name is 2-[2-[(E)-3-amino-3-oxoprop-1-enyl]-4-[2-(methanesulfonamido)-3-oxo-3-(pentylamino)propyl]-N-oxaloanilino]benzoic acid.

Molecular Properties

Compound Name2-[2-[(E)-3-amino-3-oxoprop-1-enyl]-4-[2-(methanesulfonamido)-3-oxo-3-(pentylamino)propyl]-N-oxaloanilino]benzoic acid
PubChem CID6118992
Molecular FormulaC27H32N4O9S
Molecular Weight588.64 g/mol
Exact Mass588.19
IUPAC Name2-[2-[(E)-3-amino-3-oxoprop-1-enyl]-4-[2-(methanesulfonamido)-3-oxo-3-(pentylamino)propyl]-N-oxaloanilino]benzoic acid
SMILESCCCCCNC(=O)C(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c(/C=C/C(N)=O)c1)NS(C)(=O)=O
InChIInChI=1S/C27H32N4O9S/c1-3-4-7-14-29-24(33)20(30-41(2,39)40)16-17-10-12-21(18(15-17)11-13-23(28)32)31(25(34)27(37)38)22-9-6-5-8-19(22)26(35)36/h5-6,8-13,15,20,30H,3-4,7,14,16H2,1-2H3,(H2,28,32)(H,29,33)(H,35,36)(H,37,38)/b13-11+
InChIKeyFSRCMOQVSVRBJH-ACCUITESSA-N
XLogP1.40
TPSA213.27 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.64
LogP ≤ 51.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-3-amino-3-oxoprop-1-enyl]-4-[2-(methanesulfonamido)-3-oxo-3-(pentylamino)propyl]-N-oxaloanilino]benzoic acid?
The IUPAC name of 2-[2-[(E)-3-amino-3-oxoprop-1-enyl]-4-[2-(methanesulfonamido)-3-oxo-3-(pentylamino)propyl]-N-oxaloanilino]benzoic acid (CID 6118992) is 2-[2-[(E)-3-amino-3-oxoprop-1-enyl]-4-[2-(methanesulfonamido)-3-oxo-3-(pentylamino)propyl]-N-oxaloanilino]benzoic acid.
What is the SMILES notation for 2-[2-[(E)-3-amino-3-oxoprop-1-enyl]-4-[2-(methanesulfonamido)-3-oxo-3-(pentylamino)propyl]-N-oxaloanilino]benzoic acid?
The canonical SMILES for 2-[2-[(E)-3-amino-3-oxoprop-1-enyl]-4-[2-(methanesulfonamido)-3-oxo-3-(pentylamino)propyl]-N-oxaloanilino]benzoic acid is CCCCCNC(=O)C(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c(/C=C/C(N)=O)c1)NS(C)(=O)=O.
What is the InChIKey of 2-[2-[(E)-3-amino-3-oxoprop-1-enyl]-4-[2-(methanesulfonamido)-3-oxo-3-(pentylamino)propyl]-N-oxaloanilino]benzoic acid?
The InChIKey is FSRCMOQVSVRBJH-ACCUITESSA-N. The full InChI is InChI=1S/C27H32N4O9S/c1-3-4-7-14-29-24(33)20(30-41(2,39)40)16-17-10-12-21(18(15-17)11-13-23(28)32)31(25(34)27(37)38)22-9-6-5-8-19(22)26(35)36/h5-6,8-13,15,20,30H,3-4,7,14,16H2,1-2H3,(H2,28,32)(H,29,33)(H,35,36)(H,37,38)/b13-11+.
What are the key properties of 2-[2-[(E)-3-amino-3-oxoprop-1-enyl]-4-[2-(methanesulfonamido)-3-oxo-3-(pentylamino)propyl]-N-oxaloanilino]benzoic acid?
2-[2-[(E)-3-amino-3-oxoprop-1-enyl]-4-[2-(methanesulfonamido)-3-oxo-3-(pentylamino)propyl]-N-oxaloanilino]benzoic acid has a molecular weight of 588.64 g/mol, XLogP of 1.40, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-3-amino-3-oxoprop-1-enyl]-4-[2-(methanesulfonamido)-3-oxo-3-(pentylamino)propyl]-N-oxaloanilino]benzoic acid is sourced from PubChem (CID 6118992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).