4-[[3-[[2-acetamido-5-(aminomethylideneamino)pentanoyl]amino]-5-phenyl-1-propan-2-yl-4-pyridin-2-ylpyrrole-2-carbonyl]amino]-5-oxopentanoic acid

C32H39N7O6 — CID 143157227

IUPAC4-[[3-[[2-acetamido-5-(aminomethylideneamino)pentanoyl]amino]-5-phenyl-1-propan-2-yl-4-pyridin-2-ylpyrrole-2-carbonyl]amino]-5-oxopentanoic acid
SMILESCC(=O)NC(CCC/N=C/N)C(=O)Nc1c(-c2ccccn2)c(-c2ccccc2)n(C(C)C)c1C(=O)NC(C=O)CCC(=O)O
InChIInChI=1S/C32H39N7O6/c1-20(2)39-29(22-10-5-4-6-11-22)27(24-12-7-8-17-35-24)28(30(39)32(45)37-23(18-40)14-15-26(42)43)38-31(44)25(36-21(3)41)13-9-16-34-19-33/h4-8,10-12,17-20,23,25H,9,13-16H2,1-3H3,(H2,33,34)(H,36,41)(H,37,45)(H,38,44)(H,42,43)
InChIKeyGQPLOLQHXMANGK-UHFFFAOYSA-N
MW617.71 g/mol
LogP3.17
Rot. Bonds16

About 4-[[3-[[2-acetamido-5-(aminomethylideneamino)pentanoyl]amino]-5-phenyl-1-propan-2-yl-4-pyridin-2-ylpyrrole-2-carbonyl]amino]-5-oxopentanoic acid

4-[[3-[[2-acetamido-5-(aminomethylideneamino)pentanoyl]amino]-5-phenyl-1-propan-2-yl-4-pyridin-2-ylpyrrole-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 143157227) has the molecular formula C32H39N7O6 and a molecular weight of 617.71 g/mol. Its IUPAC name is 4-[[3-[[2-acetamido-5-(aminomethylideneamino)pentanoyl]amino]-5-phenyl-1-propan-2-yl-4-pyridin-2-ylpyrrole-2-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[[3-[[2-acetamido-5-(aminomethylideneamino)pentanoyl]amino]-5-phenyl-1-propan-2-yl-4-pyridin-2-ylpyrrole-2-carbonyl]amino]-5-oxopentanoic acid
PubChem CID143157227
Molecular FormulaC32H39N7O6
Molecular Weight617.71 g/mol
Exact Mass617.30
IUPAC Name4-[[3-[[2-acetamido-5-(aminomethylideneamino)pentanoyl]amino]-5-phenyl-1-propan-2-yl-4-pyridin-2-ylpyrrole-2-carbonyl]amino]-5-oxopentanoic acid
SMILESCC(=O)NC(CCC/N=C/N)C(=O)Nc1c(-c2ccccn2)c(-c2ccccc2)n(C(C)C)c1C(=O)NC(C=O)CCC(=O)O
InChIInChI=1S/C32H39N7O6/c1-20(2)39-29(22-10-5-4-6-11-22)27(24-12-7-8-17-35-24)28(30(39)32(45)37-23(18-40)14-15-26(42)43)38-31(44)25(36-21(3)41)13-9-16-34-19-33/h4-8,10-12,17-20,23,25H,9,13-16H2,1-3H3,(H2,33,34)(H,36,41)(H,37,45)(H,38,44)(H,42,43)
InChIKeyGQPLOLQHXMANGK-UHFFFAOYSA-N
XLogP3.17
TPSA197.87 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.71
LogP ≤ 53.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[3-[[2-acetamido-5-(aminomethylideneamino)pentanoyl]amino]-5-phenyl-1-propan-2-yl-4-pyridin-2-ylpyrrole-2-carbonyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

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
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
N-(5-amino-1-oxopentan-2-yl)-3-(methylamino)-4,5-diphenyl-1-propan-2-ylpyrrole-2-carboxamide;N-(1,5-dioxopentan-2-yl)acetamide;ethane;methanamine;methanol
CID 143157208
4-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-4,5-diphenyl-1-propan-2-ylpyrrole-3-carbonyl]amino]benzoic acid
CID 11512950
3-[[4-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-methyl-1,5-diphenylpyrrole-3-carbonyl]amino]benzoic acid
CID 11570780
(4S)-4-acetamido-5-oxopentanoic acid
CID 57465512
(2R)-2-acetamido-5-(diaminomethylideneamino)-N-[(2R)-5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
CID 173209218
N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]benzamide
CID 11974734
N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]benzamide
CID 11974962
4-acetamido-5-[[(2S)-1-[(6-amino-1-oxohexan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 170734002
(4S)-4-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 86583016

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[2-acetamido-5-(aminomethylideneamino)pentanoyl]amino]-5-phenyl-1-propan-2-yl-4-pyridin-2-ylpyrrole-2-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of 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) is 4-[[3-[[2-acetamido-5-(aminomethylideneamino)pentanoyl]amino]-5-phenyl-1-propan-2-yl-4-pyridin-2-ylpyrrole-2-carbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-[[3-[[2-acetamido-5-(aminomethylideneamino)pentanoyl]amino]-5-phenyl-1-propan-2-yl-4-pyridin-2-ylpyrrole-2-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 4-[[3-[[2-acetamido-5-(aminomethylideneamino)pentanoyl]amino]-5-phenyl-1-propan-2-yl-4-pyridin-2-ylpyrrole-2-carbonyl]amino]-5-oxopentanoic acid is CC(=O)NC(CCC/N=C/N)C(=O)Nc1c(-c2ccccn2)c(-c2ccccc2)n(C(C)C)c1C(=O)NC(C=O)CCC(=O)O.
What is the InChIKey of 4-[[3-[[2-acetamido-5-(aminomethylideneamino)pentanoyl]amino]-5-phenyl-1-propan-2-yl-4-pyridin-2-ylpyrrole-2-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is GQPLOLQHXMANGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N7O6/c1-20(2)39-29(22-10-5-4-6-11-22)27(24-12-7-8-17-35-24)28(30(39)32(45)37-23(18-40)14-15-26(42)43)38-31(44)25(36-21(3)41)13-9-16-34-19-33/h4-8,10-12,17-20,23,25H,9,13-16H2,1-3H3,(H2,33,34)(H,36,41)(H,37,45)(H,38,44)(H,42,43).
What are the key properties of 4-[[3-[[2-acetamido-5-(aminomethylideneamino)pentanoyl]amino]-5-phenyl-1-propan-2-yl-4-pyridin-2-ylpyrrole-2-carbonyl]amino]-5-oxopentanoic acid?
4-[[3-[[2-acetamido-5-(aminomethylideneamino)pentanoyl]amino]-5-phenyl-1-propan-2-yl-4-pyridin-2-ylpyrrole-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 617.71 g/mol, XLogP of 3.17, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[2-acetamido-5-(aminomethylideneamino)pentanoyl]amino]-5-phenyl-1-propan-2-yl-4-pyridin-2-ylpyrrole-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 143157227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).