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

C35H41N7O4 — CID 143157259

IUPAC3-[[4-[[2-acetamido-5-(diaminomethylideneamino)pentyl]amino]-2,5-diphenyl-1-propan-2-ylpyrrole-3-carbonyl]amino]benzoic acid
SMILESCC(=O)NC(CCCN=C(N)N)CNc1c(C(=O)Nc2cccc(C(=O)O)c2)c(-c2ccccc2)n(C(C)C)c1-c1ccccc1
InChIInChI=1S/C35H41N7O4/c1-22(2)42-31(24-12-6-4-7-13-24)29(33(44)41-27-17-10-16-26(20-27)34(45)46)30(32(42)25-14-8-5-9-15-25)39-21-28(40-23(3)43)18-11-19-38-35(36)37/h4-10,12-17,20,22,28,39H,11,18-19,21H2,1-3H3,(H,40,43)(H,41,44)(H,45,46)(H4,36,37,38)
InChIKeyNUKMFQKMQIDGQV-UHFFFAOYSA-N
MW623.76 g/mol
LogP5.32
Rot. Bonds14

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

3-[[4-[[2-acetamido-5-(diaminomethylideneamino)pentyl]amino]-2,5-diphenyl-1-propan-2-ylpyrrole-3-carbonyl]amino]benzoic acid (PubChem CID 143157259) has the molecular formula C35H41N7O4 and a molecular weight of 623.76 g/mol. Its IUPAC name is 3-[[4-[[2-acetamido-5-(diaminomethylideneamino)pentyl]amino]-2,5-diphenyl-1-propan-2-ylpyrrole-3-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-[[2-acetamido-5-(diaminomethylideneamino)pentyl]amino]-2,5-diphenyl-1-propan-2-ylpyrrole-3-carbonyl]amino]benzoic acid
PubChem CID143157259
Molecular FormulaC35H41N7O4
Molecular Weight623.76 g/mol
Exact Mass623.32
IUPAC Name3-[[4-[[2-acetamido-5-(diaminomethylideneamino)pentyl]amino]-2,5-diphenyl-1-propan-2-ylpyrrole-3-carbonyl]amino]benzoic acid
SMILESCC(=O)NC(CCCN=C(N)N)CNc1c(C(=O)Nc2cccc(C(=O)O)c2)c(-c2ccccc2)n(C(C)C)c1-c1ccccc1
InChIInChI=1S/C35H41N7O4/c1-22(2)42-31(24-12-6-4-7-13-24)29(33(44)41-27-17-10-16-26(20-27)34(45)46)30(32(42)25-14-8-5-9-15-25)39-21-28(40-23(3)43)18-11-19-38-35(36)37/h4-10,12-17,20,22,28,39H,11,18-19,21H2,1-3H3,(H,40,43)(H,41,44)(H,45,46)(H4,36,37,38)
InChIKeyNUKMFQKMQIDGQV-UHFFFAOYSA-N
XLogP5.32
TPSA176.86 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500623.76
LogP ≤ 55.32
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'}

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Related Compounds

3-[[4-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-methyl-1,5-diphenylpyrrole-3-carbonyl]amino]benzoic acid
CID 11570780
3-[[4-(5-aminopentanoylamino)-2,5-diphenyl-1-propan-2-ylpyrrole-3-carbonyl]amino]benzoic acid
CID 143157274
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
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
3-(2-acetamidopropanoylamino)benzoic acid
CID 43350881
(2S)-2-[[(2S)-2-benzamido-5-(diaminomethylideneamino)(113C)pentanoyl]amino]propanoic acid
CID 67030984
N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide;hydrate;hydrochloride
CID 2724353
3-[[4-[(3-carboxyphenyl)carbamoyl]-2,5-dimethylfuran-3-carbonyl]amino]benzoic acid
CID 1267744
N-[(7R)-1-(diaminomethylideneamino)-7-methyl-5-oxo-8-phenyloctan-4-yl]acetamide
CID 148772507
3-(2-phenylpropylamino)benzoic acid
CID 43139349
ethyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate chloride
CID 45108589

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2-acetamido-5-(diaminomethylideneamino)pentyl]amino]-2,5-diphenyl-1-propan-2-ylpyrrole-3-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[4-[[2-acetamido-5-(diaminomethylideneamino)pentyl]amino]-2,5-diphenyl-1-propan-2-ylpyrrole-3-carbonyl]amino]benzoic acid (CID 143157259) is 3-[[4-[[2-acetamido-5-(diaminomethylideneamino)pentyl]amino]-2,5-diphenyl-1-propan-2-ylpyrrole-3-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-[[2-acetamido-5-(diaminomethylideneamino)pentyl]amino]-2,5-diphenyl-1-propan-2-ylpyrrole-3-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[4-[[2-acetamido-5-(diaminomethylideneamino)pentyl]amino]-2,5-diphenyl-1-propan-2-ylpyrrole-3-carbonyl]amino]benzoic acid is CC(=O)NC(CCCN=C(N)N)CNc1c(C(=O)Nc2cccc(C(=O)O)c2)c(-c2ccccc2)n(C(C)C)c1-c1ccccc1.
What is the InChIKey of 3-[[4-[[2-acetamido-5-(diaminomethylideneamino)pentyl]amino]-2,5-diphenyl-1-propan-2-ylpyrrole-3-carbonyl]amino]benzoic acid?
The InChIKey is NUKMFQKMQIDGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N7O4/c1-22(2)42-31(24-12-6-4-7-13-24)29(33(44)41-27-17-10-16-26(20-27)34(45)46)30(32(42)25-14-8-5-9-15-25)39-21-28(40-23(3)43)18-11-19-38-35(36)37/h4-10,12-17,20,22,28,39H,11,18-19,21H2,1-3H3,(H,40,43)(H,41,44)(H,45,46)(H4,36,37,38).
What are the key properties of 3-[[4-[[2-acetamido-5-(diaminomethylideneamino)pentyl]amino]-2,5-diphenyl-1-propan-2-ylpyrrole-3-carbonyl]amino]benzoic acid?
3-[[4-[[2-acetamido-5-(diaminomethylideneamino)pentyl]amino]-2,5-diphenyl-1-propan-2-ylpyrrole-3-carbonyl]amino]benzoic acid has a molecular weight of 623.76 g/mol, XLogP of 5.32, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[2-acetamido-5-(diaminomethylideneamino)pentyl]amino]-2,5-diphenyl-1-propan-2-ylpyrrole-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 143157259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).