2-[[4-amino-2-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C20H37N9O8 — CID 18250935

About 2-[[4-amino-2-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

2-[[4-amino-2-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 18250935) has the molecular formula C20H37N9O8 and a molecular weight of 531.57 g/mol. Its IUPAC name is 2-[[4-amino-2-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 18250935
• Molecular Formula: C20H37N9O8
• Molecular Weight: 531.57 g/mol
• Exact Mass: 531.28
• IUPAC Name: 2-[[4-amino-2-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: NCCCCC(NC(=O)C(N)CC(=O)O)C(=O)NC(CC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C20H37N9O8/c21-6-2-1-4-11(27-16(33)10(22)8-15(31)32)17(34)29-13(9-14(23)30)18(35)28-12(19(36)37)5-3-7-26-20(24)25/h10-13H,1-9,21-22H2,(H2,23,30)(H,27,33)(H,28,35)(H,29,34)(H,31,32)(H,36,37)(H4,24,25,26)
• InChIKey: KGSNHOMRNUOIPF-UHFFFAOYSA-N
• XLogP: -4.61
• TPSA: 321.43 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.57
LogP ≤ 5	-4.61
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 2-[[4-amino-2-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[4-amino-2-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 18250935) is 2-[[4-amino-2-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for 2-[[4-amino-2-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

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

What is the InChIKey of 2-[[4-amino-2-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is KGSNHOMRNUOIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N9O8/c21-6-2-1-4-11(27-16(33)10(22)8-15(31)32)17(34)29-13(9-14(23)30)18(35)28-12(19(36)37)5-3-7-26-20(24)25/h10-13H,1-9,21-22H2,(H2,23,30)(H,27,33)(H,28,35)(H,29,34)(H,31,32)(H,36,37)(H4,24,25,26).

What are the key properties of 2-[[4-amino-2-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

2-[[4-amino-2-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 531.57 g/mol, XLogP of -4.61, 19 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-2-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 18250935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).