4-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-4,5-diphenyl-1-propan-2-ylpyrrole-3-carbonyl]amino]benzoic acid

C35H39N7O5 — CID 11512950

IUPAC4-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-4,5-diphenyl-1-propan-2-ylpyrrole-3-carbonyl]amino]benzoic acid
SMILESCC(=O)NC(CCCN=C(N)N)C(=O)Nc1c(C(=O)Nc2ccc(C(=O)O)cc2)c(-c2ccccc2)c(-c2ccccc2)n1C(C)C
InChIInChI=1S/C35H39N7O5/c1-21(2)42-30(24-13-8-5-9-14-24)28(23-11-6-4-7-12-23)29(33(45)40-26-18-16-25(17-19-26)34(46)47)31(42)41-32(44)27(39-22(3)43)15-10-20-38-35(36)37/h4-9,11-14,16-19,21,27H,10,15,20H2,1-3H3,(H,39,43)(H,40,45)(H,41,44)(H,46,47)(H4,36,37,38)
InChIKeyZCVLGVGYKRUEPY-UHFFFAOYSA-N
MW637.74 g/mol
LogP4.85
Rot. Bonds13

About 4-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-4,5-diphenyl-1-propan-2-ylpyrrole-3-carbonyl]amino]benzoic acid

4-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-4,5-diphenyl-1-propan-2-ylpyrrole-3-carbonyl]amino]benzoic acid (PubChem CID 11512950) has the molecular formula C35H39N7O5 and a molecular weight of 637.74 g/mol. Its IUPAC name is 4-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-4,5-diphenyl-1-propan-2-ylpyrrole-3-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-4,5-diphenyl-1-propan-2-ylpyrrole-3-carbonyl]amino]benzoic acid
PubChem CID11512950
Molecular FormulaC35H39N7O5
Molecular Weight637.74 g/mol
Exact Mass637.30
IUPAC Name4-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-4,5-diphenyl-1-propan-2-ylpyrrole-3-carbonyl]amino]benzoic acid
SMILESCC(=O)NC(CCCN=C(N)N)C(=O)Nc1c(C(=O)Nc2ccc(C(=O)O)cc2)c(-c2ccccc2)c(-c2ccccc2)n1C(C)C
InChIInChI=1S/C35H39N7O5/c1-21(2)42-30(24-13-8-5-9-14-24)28(23-11-6-4-7-12-23)29(33(45)40-26-18-16-25(17-19-26)34(46)47)31(42)41-32(44)27(39-22(3)43)15-10-20-38-35(36)37/h4-9,11-14,16-19,21,27H,10,15,20H2,1-3H3,(H,39,43)(H,40,45)(H,41,44)(H,46,47)(H4,36,37,38)
InChIKeyZCVLGVGYKRUEPY-UHFFFAOYSA-N
XLogP4.85
TPSA193.93 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.74
LogP ≤ 54.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-4,5-diphenyl-1-propan-2-ylpyrrole-3-carbonyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-acetamido-5-[[3-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4,5-diphenyl-1-propan-2-ylpyrrol-2-yl]amino]-5-oxopentanoic acid;ethane
CID 143157213
3-[[4-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-methyl-1,5-diphenylpyrrole-3-carbonyl]amino]benzoic acid
CID 11570780
3-[[4-[[2-acetamido-5-(diaminomethylideneamino)pentyl]amino]-2,5-diphenyl-1-propan-2-ylpyrrole-3-carbonyl]amino]benzoic acid
CID 143157259
4-acetamido-5-[[2-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-5-phenyl-1-propan-2-yl-4-pyridin-2-ylpyrrol-3-yl]amino]-5-oxopentanoic acid
CID 11534736
4-acetamido-5-[[2-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-5-phenyl-1-propan-2-yl-4-pyridin-2-ylpyrrol-3-yl]amino]-5-oxopentanoic acid;ethane
CID 143157214
(2R)-2-acetamido-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide
CID 129360490
(2R)-2-acetamido-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 71450063
(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[(1S)-1-phenylethyl]pentanamide
CID 102509163
(2S)-2-[[(2S)-2-benzamido-5-(diaminomethylideneamino)(113C)pentanoyl]amino]propanoic acid
CID 67030984
4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino](113C)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 91337202
N-(4-carbamimidoylphenyl)-3-(methylamino)-4,5-diphenyl-1-propan-2-ylpyrrole-2-carboxamide
CID 143157199
4-[[3-[[2-acetamido-5-(aminomethylideneamino)pentanoyl]amino]-5-phenyl-1-propan-2-yl-4-pyridin-2-ylpyrrole-2-carbonyl]amino]-5-oxopentanoic acid
CID 143157227

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-4,5-diphenyl-1-propan-2-ylpyrrole-3-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-4,5-diphenyl-1-propan-2-ylpyrrole-3-carbonyl]amino]benzoic acid (CID 11512950) is 4-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-4,5-diphenyl-1-propan-2-ylpyrrole-3-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-4,5-diphenyl-1-propan-2-ylpyrrole-3-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-4,5-diphenyl-1-propan-2-ylpyrrole-3-carbonyl]amino]benzoic acid is CC(=O)NC(CCCN=C(N)N)C(=O)Nc1c(C(=O)Nc2ccc(C(=O)O)cc2)c(-c2ccccc2)c(-c2ccccc2)n1C(C)C.
What is the InChIKey of 4-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-4,5-diphenyl-1-propan-2-ylpyrrole-3-carbonyl]amino]benzoic acid?
The InChIKey is ZCVLGVGYKRUEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N7O5/c1-21(2)42-30(24-13-8-5-9-14-24)28(23-11-6-4-7-12-23)29(33(45)40-26-18-16-25(17-19-26)34(46)47)31(42)41-32(44)27(39-22(3)43)15-10-20-38-35(36)37/h4-9,11-14,16-19,21,27H,10,15,20H2,1-3H3,(H,39,43)(H,40,45)(H,41,44)(H,46,47)(H4,36,37,38).
What are the key properties of 4-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-4,5-diphenyl-1-propan-2-ylpyrrole-3-carbonyl]amino]benzoic acid?
4-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-4,5-diphenyl-1-propan-2-ylpyrrole-3-carbonyl]amino]benzoic acid has a molecular weight of 637.74 g/mol, XLogP of 4.85, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-4,5-diphenyl-1-propan-2-ylpyrrole-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 11512950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).