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

C15H27N7O7 — CID 18246534

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

3-amino-4-[[1-[[1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18246534) has the molecular formula C15H27N7O7 and a molecular weight of 417.42 g/mol. Its IUPAC name is 3-amino-4-[[1-[[1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-amino-4-[[1-[[1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 18246534
• Molecular Formula: C15H27N7O7
• Molecular Weight: 417.42 g/mol
• Exact Mass: 417.20
• IUPAC Name: 3-amino-4-[[1-[[1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC(NC(=O)C(N)CC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)O
• InChI: InChI=1S/C15H27N7O7/c1-7(21-13(28)8(16)5-10(23)24)12(27)22-9(3-2-4-19-15(17)18)14(29)20-6-11(25)26/h7-9H,2-6,16H2,1H3,(H,20,29)(H,21,28)(H,22,27)(H,23,24)(H,25,26)(H4,17,18,19)
• InChIKey: ATZCJLBAKUQSPA-UHFFFAOYSA-N
• XLogP: -3.97
• TPSA: 252.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.42
LogP ≤ 5	-3.97
H-Bond Donors ≤ 5	8
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-[[1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-amino-4-[[1-[[1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 18246534) is 3-amino-4-[[1-[[1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

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

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

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

The InChIKey is ATZCJLBAKUQSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N7O7/c1-7(21-13(28)8(16)5-10(23)24)12(27)22-9(3-2-4-19-15(17)18)14(29)20-6-11(25)26/h7-9H,2-6,16H2,1H3,(H,20,29)(H,21,28)(H,22,27)(H,23,24)(H,25,26)(H4,17,18,19).

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

3-amino-4-[[1-[[1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 417.42 g/mol, XLogP of -3.97, 13 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[[1-[[1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18246534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).