4-amino-2-[[2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxy-5-sulfamoylphenyl)phenyl]acetyl]amino]-4-oxobutanoic acid;4-amino-4-oxobutanoic acid

C30H32N8O11S — CID 160697407

IUPAC4-amino-2-[[2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxy-5-sulfamoylphenyl)phenyl]acetyl]amino]-4-oxobutanoic acid;4-amino-4-oxobutanoic acid
SMILESNC(=O)CCC(=O)O.[H]/N=C(\N)c1ccc2nc(-c3cc(CC(=O)NC(CC(N)=O)C(=O)O)cc(-c4cc(S(N)(=O)=O)ccc4O)c3O)[nH]c2c1
InChIInChI=1S/C26H25N7O8S.C4H7NO3/c27-21(35)10-19(26(38)39)31-22(36)7-11-5-15(14-9-13(42(30,40)41)2-4-20(14)34)23(37)16(6-11)25-32-17-3-1-12(24(28)29)8-18(17)33-25;5-3(6)1-2-4(7)8/h1-6,8-9,19,34,37H,7,10H2,(H2,27,35)(H3,28,29)(H,31,36)(H,32,33)(H,38,39)(H2,30,40,41);1-2H2,(H2,5,6)(H,7,8)
InChIKeyRQEDFAPTZXZJRR-UHFFFAOYSA-N
MW712.70 g/mol
LogP-0.44
Rot. Bonds13

About 4-amino-2-[[2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxy-5-sulfamoylphenyl)phenyl]acetyl]amino]-4-oxobutanoic acid;4-amino-4-oxobutanoic acid

4-amino-2-[[2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxy-5-sulfamoylphenyl)phenyl]acetyl]amino]-4-oxobutanoic acid;4-amino-4-oxobutanoic acid (PubChem CID 160697407) has the molecular formula C30H32N8O11S and a molecular weight of 712.70 g/mol. Its IUPAC name is 4-amino-2-[[2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxy-5-sulfamoylphenyl)phenyl]acetyl]amino]-4-oxobutanoic acid;4-amino-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxy-5-sulfamoylphenyl)phenyl]acetyl]amino]-4-oxobutanoic acid;4-amino-4-oxobutanoic acid
PubChem CID160697407
Molecular FormulaC30H32N8O11S
Molecular Weight712.70 g/mol
Exact Mass712.19
IUPAC Name4-amino-2-[[2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxy-5-sulfamoylphenyl)phenyl]acetyl]amino]-4-oxobutanoic acid;4-amino-4-oxobutanoic acid
SMILESNC(=O)CCC(=O)O.[H]/N=C(\N)c1ccc2nc(-c3cc(CC(=O)NC(CC(N)=O)C(=O)O)cc(-c4cc(S(N)(=O)=O)ccc4O)c3O)[nH]c2c1
InChIInChI=1S/C26H25N7O8S.C4H7NO3/c27-21(35)10-19(26(38)39)31-22(36)7-11-5-15(14-9-13(42(30,40)41)2-4-20(14)34)23(37)16(6-11)25-32-17-3-1-12(24(28)29)8-18(17)33-25;5-3(6)1-2-4(7)8/h1-6,8-9,19,34,37H,7,10H2,(H2,27,35)(H3,28,29)(H,31,36)(H,32,33)(H,38,39)(H2,30,40,41);1-2H2,(H2,5,6)(H,7,8)
InChIKeyRQEDFAPTZXZJRR-UHFFFAOYSA-N
XLogP-0.44
TPSA369.05 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.70
LogP ≤ 5-0.44
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxy-5-sulfamoylphenyl)phenyl]acetyl]amino]-4-oxobutanoic acid;4-amino-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxy-5-sulfamoylphenyl)phenyl]acetyl]amino]-4-oxobutanoic acid;4-amino-4-oxobutanoic acid (CID 160697407) is 4-amino-2-[[2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxy-5-sulfamoylphenyl)phenyl]acetyl]amino]-4-oxobutanoic acid;4-amino-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxy-5-sulfamoylphenyl)phenyl]acetyl]amino]-4-oxobutanoic acid;4-amino-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxy-5-sulfamoylphenyl)phenyl]acetyl]amino]-4-oxobutanoic acid;4-amino-4-oxobutanoic acid is NC(=O)CCC(=O)O.[H]/N=C(\N)c1ccc2nc(-c3cc(CC(=O)NC(CC(N)=O)C(=O)O)cc(-c4cc(S(N)(=O)=O)ccc4O)c3O)[nH]c2c1.
What is the InChIKey of 4-amino-2-[[2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxy-5-sulfamoylphenyl)phenyl]acetyl]amino]-4-oxobutanoic acid;4-amino-4-oxobutanoic acid?
The InChIKey is RQEDFAPTZXZJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O8S.C4H7NO3/c27-21(35)10-19(26(38)39)31-22(36)7-11-5-15(14-9-13(42(30,40)41)2-4-20(14)34)23(37)16(6-11)25-32-17-3-1-12(24(28)29)8-18(17)33-25;5-3(6)1-2-4(7)8/h1-6,8-9,19,34,37H,7,10H2,(H2,27,35)(H3,28,29)(H,31,36)(H,32,33)(H,38,39)(H2,30,40,41);1-2H2,(H2,5,6)(H,7,8).
What are the key properties of 4-amino-2-[[2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxy-5-sulfamoylphenyl)phenyl]acetyl]amino]-4-oxobutanoic acid;4-amino-4-oxobutanoic acid?
4-amino-2-[[2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxy-5-sulfamoylphenyl)phenyl]acetyl]amino]-4-oxobutanoic acid;4-amino-4-oxobutanoic acid has a molecular weight of 712.70 g/mol, XLogP of -0.44, 13 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxy-5-sulfamoylphenyl)phenyl]acetyl]amino]-4-oxobutanoic acid;4-amino-4-oxobutanoic acid is sourced from PubChem (CID 160697407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).