2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C25H41N7O6 — CID 18299858

About 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 18299858) has the molecular formula C25H41N7O6 and a molecular weight of 535.65 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 18299858
• Molecular Formula: C25H41N7O6
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.31
• IUPAC Name: 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CC(C)CC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(CCCN=C(N)N)C(=O)O)C(C)O
• InChI: InChI=1S/C25H41N7O6/c1-14(2)12-17(26)21(34)31-19(13-16-8-5-4-6-9-16)22(35)32-20(15(3)33)23(36)30-18(24(37)38)10-7-11-29-25(27)28/h4-6,8-9,14-15,17-20,33H,7,10-13,26H2,1-3H3,(H,30,36)(H,31,34)(H,32,35)(H,37,38)(H4,27,28,29)
• InChIKey: CTHRLEGIQGLWQC-UHFFFAOYSA-N
• XLogP: -1.42
• TPSA: 235.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	-1.42
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-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 18299858) is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CC(C)CC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(CCCN=C(N)N)C(=O)O)C(C)O.

What is the InChIKey of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is CTHRLEGIQGLWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N7O6/c1-14(2)12-17(26)21(34)31-19(13-16-8-5-4-6-9-16)22(35)32-20(15(3)33)23(36)30-18(24(37)38)10-7-11-29-25(27)28/h4-6,8-9,14-15,17-20,33H,7,10-13,26H2,1-3H3,(H,30,36)(H,31,34)(H,32,35)(H,37,38)(H4,27,28,29).

What are the key properties of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 535.65 g/mol, XLogP of -1.42, 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-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 18299858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).