4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid

C19H34N8O9 — CID 18478001

About 4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid

4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid (PubChem CID 18478001) has the molecular formula C19H34N8O9 and a molecular weight of 518.53 g/mol. Its IUPAC name is 4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid
• PubChem CID: 18478001
• Molecular Formula: C19H34N8O9
• Molecular Weight: 518.53 g/mol
• Exact Mass: 518.24
• IUPAC Name: 4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid
• SMILES: CC(O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)NC(=O)C(N)CCC(N)=O)C(=O)O
• InChI: InChI=1S/C19H34N8O9/c1-8(28)14(18(35)36)27-16(33)10(3-2-6-24-19(22)23)25-17(34)11(7-13(30)31)26-15(32)9(20)4-5-12(21)29/h8-11,14,28H,2-7,20H2,1H3,(H2,21,29)(H,25,34)(H,26,32)(H,27,33)(H,30,31)(H,35,36)(H4,22,23,24)
• InChIKey: GCIJFLSRGFZUQQ-UHFFFAOYSA-N
• XLogP: -4.97
• TPSA: 315.64 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.53
LogP ≤ 5	-4.97
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

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-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid (CID 18478001) is 4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid is CC(O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)NC(=O)C(N)CCC(N)=O)C(=O)O.

What is the InChIKey of 4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid?

The InChIKey is GCIJFLSRGFZUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N8O9/c1-8(28)14(18(35)36)27-16(33)10(3-2-6-24-19(22)23)25-17(34)11(7-13(30)31)26-15(32)9(20)4-5-12(21)29/h8-11,14,28H,2-7,20H2,1H3,(H2,21,29)(H,25,34)(H,26,32)(H,27,33)(H,30,31)(H,35,36)(H4,22,23,24).

What are the key properties of 4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid?

4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid has a molecular weight of 518.53 g/mol, XLogP of -4.97, 17 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 18478001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).