3-amino-4-[[1-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C17H29N7O7 — CID 18247190

About 3-amino-4-[[1-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

3-amino-4-[[1-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18247190) has the molecular formula C17H29N7O7 and a molecular weight of 443.46 g/mol. Its IUPAC name is 3-amino-4-[[1-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-amino-4-[[1-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 18247190
• Molecular Formula: C17H29N7O7
• Molecular Weight: 443.46 g/mol
• Exact Mass: 443.21
• IUPAC Name: 3-amino-4-[[1-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• SMILES: NC(N)=NCCCC(NC(=O)C(N)CC(=O)O)C(=O)N1CCCC1C(=O)NCC(=O)O
• InChI: InChI=1S/C17H29N7O7/c18-9(7-12(25)26)14(29)23-10(3-1-5-21-17(19)20)16(31)24-6-2-4-11(24)15(30)22-8-13(27)28/h9-11H,1-8,18H2,(H,22,30)(H,23,29)(H,25,26)(H,27,28)(H4,19,20,21)
• InChIKey: NPOTVYBLSAUQKI-UHFFFAOYSA-N
• XLogP: -3.48
• TPSA: 243.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.46
LogP ≤ 5	-3.48
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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 3-amino-4-[[1-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-amino-4-[[1-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 18247190) is 3-amino-4-[[1-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-amino-4-[[1-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-amino-4-[[1-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is NC(N)=NCCCC(NC(=O)C(N)CC(=O)O)C(=O)N1CCCC1C(=O)NCC(=O)O.

What is the InChIKey of 3-amino-4-[[1-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is NPOTVYBLSAUQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N7O7/c18-9(7-12(25)26)14(29)23-10(3-1-5-21-17(19)20)16(31)24-6-2-4-11(24)15(30)22-8-13(27)28/h9-11H,1-8,18H2,(H,22,30)(H,23,29)(H,25,26)(H,27,28)(H4,19,20,21).

What are the key properties of 3-amino-4-[[1-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

3-amino-4-[[1-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 443.46 g/mol, XLogP of -3.48, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[[1-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18247190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).