3-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid

C18H34N8O7 — CID 18244957

About 3-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid

3-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid (PubChem CID 18244957) has the molecular formula C18H34N8O7 and a molecular weight of 474.52 g/mol. Its IUPAC name is 3-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
• PubChem CID: 18244957
• Molecular Formula: C18H34N8O7
• Molecular Weight: 474.52 g/mol
• Exact Mass: 474.26
• IUPAC Name: 3-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
• SMILES: NCCCCC(NC(=O)C(N)CCCN=C(N)N)C(=O)NC(CC(=O)O)C(=O)NCC(=O)O
• InChI: InChI=1S/C18H34N8O7/c19-6-2-1-5-11(25-15(31)10(20)4-3-7-23-18(21)22)17(33)26-12(8-13(27)28)16(32)24-9-14(29)30/h10-12H,1-9,19-20H2,(H,24,32)(H,25,31)(H,26,33)(H,27,28)(H,29,30)(H4,21,22,23)
• InChIKey: CVIMGTFQDBVFAJ-UHFFFAOYSA-N
• XLogP: -3.86
• TPSA: 278.34 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.52
LogP ≤ 5	-3.86
H-Bond Donors ≤ 5	9
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 3-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?

The IUPAC name of 3-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid (CID 18244957) is 3-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid.

What is the SMILES notation for 3-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?

The canonical SMILES for 3-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid is NCCCCC(NC(=O)C(N)CCCN=C(N)N)C(=O)NC(CC(=O)O)C(=O)NCC(=O)O.

What is the InChIKey of 3-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?

The InChIKey is CVIMGTFQDBVFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N8O7/c19-6-2-1-5-11(25-15(31)10(20)4-3-7-23-18(21)22)17(33)26-12(8-13(27)28)16(32)24-9-14(29)30/h10-12H,1-9,19-20H2,(H,24,32)(H,25,31)(H,26,33)(H,27,28)(H,29,30)(H4,21,22,23).

What are the key properties of 3-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?

3-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid has a molecular weight of 474.52 g/mol, XLogP of -3.86, 17 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 18244957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).