3-[[4-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-methyl-1,5-diphenylpyrrole-3-carbonyl]amino]benzoic acid

C33H35N7O5 — CID 11570780

IUPAC3-[[4-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-methyl-1,5-diphenylpyrrole-3-carbonyl]amino]benzoic acid
SMILESCC(=O)NC(CCCN=C(N)N)C(=O)Nc1c(C(=O)Nc2cccc(C(=O)O)c2)c(C)n(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C33H35N7O5/c1-20-27(31(43)38-24-14-9-13-23(19-24)32(44)45)28(39-30(42)26(37-21(2)41)17-10-18-36-33(34)35)29(22-11-5-3-6-12-22)40(20)25-15-7-4-8-16-25/h3-9,11-16,19,26H,10,17-18H2,1-2H3,(H,37,41)(H,38,43)(H,39,42)(H,44,45)(H4,34,35,36)
InChIKeyPQJIVYHHOCCFDR-UHFFFAOYSA-N
MW609.69 g/mol
LogP3.90
Rot. Bonds12

About 3-[[4-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-methyl-1,5-diphenylpyrrole-3-carbonyl]amino]benzoic acid

3-[[4-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-methyl-1,5-diphenylpyrrole-3-carbonyl]amino]benzoic acid (PubChem CID 11570780) has the molecular formula C33H35N7O5 and a molecular weight of 609.69 g/mol. Its IUPAC name is 3-[[4-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-methyl-1,5-diphenylpyrrole-3-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-methyl-1,5-diphenylpyrrole-3-carbonyl]amino]benzoic acid
PubChem CID11570780
Molecular FormulaC33H35N7O5
Molecular Weight609.69 g/mol
Exact Mass609.27
IUPAC Name3-[[4-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-methyl-1,5-diphenylpyrrole-3-carbonyl]amino]benzoic acid
SMILESCC(=O)NC(CCCN=C(N)N)C(=O)Nc1c(C(=O)Nc2cccc(C(=O)O)c2)c(C)n(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C33H35N7O5/c1-20-27(31(43)38-24-14-9-13-23(19-24)32(44)45)28(39-30(42)26(37-21(2)41)17-10-18-36-33(34)35)29(22-11-5-3-6-12-22)40(20)25-15-7-4-8-16-25/h3-9,11-16,19,26H,10,17-18H2,1-2H3,(H,37,41)(H,38,43)(H,39,42)(H,44,45)(H4,34,35,36)
InChIKeyPQJIVYHHOCCFDR-UHFFFAOYSA-N
XLogP3.90
TPSA193.93 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.69
LogP ≤ 53.90
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)pentyl]amino]-2,5-diphenyl-1-propan-2-ylpyrrole-3-carbonyl]amino]benzoic acid
CID 143157259
4-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-4,5-diphenyl-1-propan-2-ylpyrrole-3-carbonyl]amino]benzoic acid
CID 11512950
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-[[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
2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)-N-phenylpentanamide
CID 78480776
(2R)-2-acetamido-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 71450063
(2S)-2-[[(2S)-2-benzamido-5-(diaminomethylideneamino)(113C)pentanoyl]amino]propanoic acid
CID 67030984
4-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-(3-hydroxyphenyl)-2-phenylbenzamide
CID 10151955
ethyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate chloride
CID 45108589
(2R)-2-acetamido-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide
CID 129360490

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-methyl-1,5-diphenylpyrrole-3-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[4-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-methyl-1,5-diphenylpyrrole-3-carbonyl]amino]benzoic acid (CID 11570780) is 3-[[4-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-methyl-1,5-diphenylpyrrole-3-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-methyl-1,5-diphenylpyrrole-3-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[4-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-methyl-1,5-diphenylpyrrole-3-carbonyl]amino]benzoic acid is CC(=O)NC(CCCN=C(N)N)C(=O)Nc1c(C(=O)Nc2cccc(C(=O)O)c2)c(C)n(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 3-[[4-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-methyl-1,5-diphenylpyrrole-3-carbonyl]amino]benzoic acid?
The InChIKey is PQJIVYHHOCCFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N7O5/c1-20-27(31(43)38-24-14-9-13-23(19-24)32(44)45)28(39-30(42)26(37-21(2)41)17-10-18-36-33(34)35)29(22-11-5-3-6-12-22)40(20)25-15-7-4-8-16-25/h3-9,11-16,19,26H,10,17-18H2,1-2H3,(H,37,41)(H,38,43)(H,39,42)(H,44,45)(H4,34,35,36).
What are the key properties of 3-[[4-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-methyl-1,5-diphenylpyrrole-3-carbonyl]amino]benzoic acid?
3-[[4-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-methyl-1,5-diphenylpyrrole-3-carbonyl]amino]benzoic acid has a molecular weight of 609.69 g/mol, XLogP of 3.90, 12 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)pentanoyl]amino]-2-methyl-1,5-diphenylpyrrole-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 11570780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).