3-[[4-[[5-amino-1-[(4-carbamimidoylphenyl)methylamino]-1,5-dioxopentan-2-yl]amino]-1-(1H-indol-3-yl)-4-oxobutan-2-yl]sulfamoylmethyl]benzoic acid

C33H37N7O7S — CID 10305283

IUPAC3-[[4-[[5-amino-1-[(4-carbamimidoylphenyl)methylamino]-1,5-dioxopentan-2-yl]amino]-1-(1H-indol-3-yl)-4-oxobutan-2-yl]sulfamoylmethyl]benzoic acid
SMILES[H]/N=C(\N)c1ccc(CNC(=O)C(CCC(N)=O)NC(=O)CC(Cc2c[nH]c3ccccc23)NS(=O)(=O)Cc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C33H37N7O7S/c34-29(41)13-12-28(32(43)38-17-20-8-10-22(11-9-20)31(35)36)39-30(42)16-25(15-24-18-37-27-7-2-1-6-26(24)27)40-48(46,47)19-21-4-3-5-23(14-21)33(44)45/h1-11,14,18,25,28,37,40H,12-13,15-17,19H2,(H2,34,41)(H3,35,36)(H,38,43)(H,39,42)(H,44,45)
InChIKeyPZRIQAXUKFVWJA-UHFFFAOYSA-N
MW675.77 g/mol
LogP1.64
Rot. Bonds17

About 3-[[4-[[5-amino-1-[(4-carbamimidoylphenyl)methylamino]-1,5-dioxopentan-2-yl]amino]-1-(1H-indol-3-yl)-4-oxobutan-2-yl]sulfamoylmethyl]benzoic acid

3-[[4-[[5-amino-1-[(4-carbamimidoylphenyl)methylamino]-1,5-dioxopentan-2-yl]amino]-1-(1H-indol-3-yl)-4-oxobutan-2-yl]sulfamoylmethyl]benzoic acid (PubChem CID 10305283) has the molecular formula C33H37N7O7S and a molecular weight of 675.77 g/mol. Its IUPAC name is 3-[[4-[[5-amino-1-[(4-carbamimidoylphenyl)methylamino]-1,5-dioxopentan-2-yl]amino]-1-(1H-indol-3-yl)-4-oxobutan-2-yl]sulfamoylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[[5-amino-1-[(4-carbamimidoylphenyl)methylamino]-1,5-dioxopentan-2-yl]amino]-1-(1H-indol-3-yl)-4-oxobutan-2-yl]sulfamoylmethyl]benzoic acid
PubChem CID10305283
Molecular FormulaC33H37N7O7S
Molecular Weight675.77 g/mol
Exact Mass675.25
IUPAC Name3-[[4-[[5-amino-1-[(4-carbamimidoylphenyl)methylamino]-1,5-dioxopentan-2-yl]amino]-1-(1H-indol-3-yl)-4-oxobutan-2-yl]sulfamoylmethyl]benzoic acid
SMILES[H]/N=C(\N)c1ccc(CNC(=O)C(CCC(N)=O)NC(=O)CC(Cc2c[nH]c3ccccc23)NS(=O)(=O)Cc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C33H37N7O7S/c34-29(41)13-12-28(32(43)38-17-20-8-10-22(11-9-20)31(35)36)39-30(42)16-25(15-24-18-37-27-7-2-1-6-26(24)27)40-48(46,47)19-21-4-3-5-23(14-21)33(44)45/h1-11,14,18,25,28,37,40H,12-13,15-17,19H2,(H2,34,41)(H3,35,36)(H,38,43)(H,39,42)(H,44,45)
InChIKeyPZRIQAXUKFVWJA-UHFFFAOYSA-N
XLogP1.64
TPSA250.42 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.77
LogP ≤ 51.64
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-carbamimidoylphenyl)methyl]-2-[[3-(5-phenylmethoxy-1H-indol-3-yl)-2-(propylsulfonylamino)propanoyl]amino]pentanediamide
CID 23598182
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-3-(5-hydroxy-1H-indol-3-yl)-2-(propylsulfonylamino)propanoyl]amino]pentanediamide
CID 58594981
(2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide
CID 56683904
N-[(4-carbamimidoylphenyl)methyl]-2-[[2-(ethylsulfonylamino)-3-[5-(4-hydroxybutoxy)-1H-indol-3-yl]propanoyl]amino]pentanediamide
CID 23598154
(2S)-2-[[(2R,3R)-2-(benzylsulfonylamino)-3-methylpentanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]pentanediamide
CID 24851685
2-[[2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]-4-phenylbutanamide
CID 72946951
2-[4-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-oxo-4-phenylbutan-2-yl]sulfamoylmethyl]phenyl]acetic acid
CID 58834153
2-(benzylsulfonylamino)-N-[1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-5-phenylpentanamide
CID 24953669
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-naphthalen-2-ylpropanoyl]amino]pentanediamide
CID 58594928
(2R)-2-(benzylsulfonylamino)-N-[(2R)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-pyridin-4-ylbutan-2-yl]-4-phenylbutanamide
CID 24995153
(2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-(1H-indol-3-ylmethylamino)-4-phenylbutanamide
CID 156851553
(2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxybutanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]-4-methylpentanamide;molecular hydrogen
CID 158014415

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[5-amino-1-[(4-carbamimidoylphenyl)methylamino]-1,5-dioxopentan-2-yl]amino]-1-(1H-indol-3-yl)-4-oxobutan-2-yl]sulfamoylmethyl]benzoic acid?
The IUPAC name of 3-[[4-[[5-amino-1-[(4-carbamimidoylphenyl)methylamino]-1,5-dioxopentan-2-yl]amino]-1-(1H-indol-3-yl)-4-oxobutan-2-yl]sulfamoylmethyl]benzoic acid (CID 10305283) is 3-[[4-[[5-amino-1-[(4-carbamimidoylphenyl)methylamino]-1,5-dioxopentan-2-yl]amino]-1-(1H-indol-3-yl)-4-oxobutan-2-yl]sulfamoylmethyl]benzoic acid.
What is the SMILES notation for 3-[[4-[[5-amino-1-[(4-carbamimidoylphenyl)methylamino]-1,5-dioxopentan-2-yl]amino]-1-(1H-indol-3-yl)-4-oxobutan-2-yl]sulfamoylmethyl]benzoic acid?
The canonical SMILES for 3-[[4-[[5-amino-1-[(4-carbamimidoylphenyl)methylamino]-1,5-dioxopentan-2-yl]amino]-1-(1H-indol-3-yl)-4-oxobutan-2-yl]sulfamoylmethyl]benzoic acid is [H]/N=C(\N)c1ccc(CNC(=O)C(CCC(N)=O)NC(=O)CC(Cc2c[nH]c3ccccc23)NS(=O)(=O)Cc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[[4-[[5-amino-1-[(4-carbamimidoylphenyl)methylamino]-1,5-dioxopentan-2-yl]amino]-1-(1H-indol-3-yl)-4-oxobutan-2-yl]sulfamoylmethyl]benzoic acid?
The InChIKey is PZRIQAXUKFVWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7O7S/c34-29(41)13-12-28(32(43)38-17-20-8-10-22(11-9-20)31(35)36)39-30(42)16-25(15-24-18-37-27-7-2-1-6-26(24)27)40-48(46,47)19-21-4-3-5-23(14-21)33(44)45/h1-11,14,18,25,28,37,40H,12-13,15-17,19H2,(H2,34,41)(H3,35,36)(H,38,43)(H,39,42)(H,44,45).
What are the key properties of 3-[[4-[[5-amino-1-[(4-carbamimidoylphenyl)methylamino]-1,5-dioxopentan-2-yl]amino]-1-(1H-indol-3-yl)-4-oxobutan-2-yl]sulfamoylmethyl]benzoic acid?
3-[[4-[[5-amino-1-[(4-carbamimidoylphenyl)methylamino]-1,5-dioxopentan-2-yl]amino]-1-(1H-indol-3-yl)-4-oxobutan-2-yl]sulfamoylmethyl]benzoic acid has a molecular weight of 675.77 g/mol, XLogP of 1.64, 17 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[5-amino-1-[(4-carbamimidoylphenyl)methylamino]-1,5-dioxopentan-2-yl]amino]-1-(1H-indol-3-yl)-4-oxobutan-2-yl]sulfamoylmethyl]benzoic acid is sourced from PubChem (CID 10305283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).