2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid

C21H39N7O7 — CID 18250136

About 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid

2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid (PubChem CID 18250136) has the molecular formula C21H39N7O7 and a molecular weight of 501.59 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 18250136
• Molecular Formula: C21H39N7O7
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.29
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid
• SMILES: CCC(C)C(NC(=O)C(N)CC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C21H39N7O7/c1-5-11(4)16(28-17(31)12(22)9-14(29)30)19(33)26-13(7-6-8-25-21(23)24)18(32)27-15(10(2)3)20(34)35/h10-13,15-16H,5-9,22H2,1-4H3,(H,26,33)(H,27,32)(H,28,31)(H,29,30)(H,34,35)(H4,23,24,25)
• InChIKey: BHBYCWLWXXGMTF-UHFFFAOYSA-N
• XLogP: -1.92
• TPSA: 252.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	-1.92
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 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid (CID 18250136) is 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid is CCC(C)C(NC(=O)C(N)CC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)O)C(C)C.

What is the InChIKey of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid?

The InChIKey is BHBYCWLWXXGMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N7O7/c1-5-11(4)16(28-17(31)12(22)9-14(29)30)19(33)26-13(7-6-8-25-21(23)24)18(32)27-15(10(2)3)20(34)35/h10-13,15-16H,5-9,22H2,1-4H3,(H,26,33)(H,27,32)(H,28,31)(H,29,30)(H,34,35)(H4,23,24,25).

What are the key properties of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid?

2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid has a molecular weight of 501.59 g/mol, XLogP of -1.92, 16 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18250136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).