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

C32H41N9O6 — CID 11534736

About 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

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 (PubChem CID 11534736) has the molecular formula C32H41N9O6 and a molecular weight of 647.74 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 11534736
• Molecular Formula: C32H41N9O6
• Molecular Weight: 647.74 g/mol
• Exact Mass: 647.32
• IUPAC Name: 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
• SMILES: CC(=O)NC(CCC(=O)O)C(=O)Nc1c(-c2ccccn2)c(-c2ccccc2)n(C(C)C)c1C(=O)NC(CCCN=C(N)N)C(N)=O
• InChI: InChI=1S/C32H41N9O6/c1-18(2)41-27(20-10-5-4-6-11-20)25(21-12-7-8-16-36-21)26(40-30(46)23(38-19(3)42)14-15-24(43)44)28(41)31(47)39-22(29(33)45)13-9-17-37-32(34)35/h4-8,10-12,16,18,22-23H,9,13-15,17H2,1-3H3,(H2,33,45)(H,38,42)(H,39,47)(H,40,46)(H,43,44)(H4,34,35,37)
• InChIKey: PSCIUAQDIIYZJS-UHFFFAOYSA-N
• XLogP: 1.74
• TPSA: 249.91 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.74
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(=O)NC(CCC(=O)O)C(=O)Nc1c(-c2ccccn2)c(-c2ccccc2)n(C(C)C)c1C(=O)NC(CCCN=C(N)N)C(N)=O.

What is the InChIKey of 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?

The InChIKey is PSCIUAQDIIYZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N9O6/c1-18(2)41-27(20-10-5-4-6-11-20)25(21-12-7-8-16-36-21)26(40-30(46)23(38-19(3)42)14-15-24(43)44)28(41)31(47)39-22(29(33)45)13-9-17-37-32(34)35/h4-8,10-12,16,18,22-23H,9,13-15,17H2,1-3H3,(H2,33,45)(H,38,42)(H,39,47)(H,40,46)(H,43,44)(H4,34,35,37).

What are the key properties of 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?

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 has a molecular weight of 647.74 g/mol, XLogP of 1.74, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 11534736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).