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

C24H39N7O5S — CID 18296680

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

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 18296680) has the molecular formula C24H39N7O5S and a molecular weight of 537.69 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 18296680
• Molecular Formula: C24H39N7O5S
• Molecular Weight: 537.69 g/mol
• Exact Mass: 537.27
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CCC(C)C(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CS)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C24H39N7O5S/c1-3-14(2)19(25)22(34)30-17(12-15-8-5-4-6-9-15)20(32)31-18(13-37)21(33)29-16(23(35)36)10-7-11-28-24(26)27/h4-6,8-9,14,16-19,37H,3,7,10-13,25H2,1-2H3,(H,29,33)(H,30,34)(H,31,32)(H,35,36)(H4,26,27,28)
• InChIKey: RUZRXNCWASIUCI-UHFFFAOYSA-N
• XLogP: -0.88
• TPSA: 215.02 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.69
LogP ≤ 5	-0.88
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 18296680) is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

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

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

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

The InChIKey is RUZRXNCWASIUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N7O5S/c1-3-14(2)19(25)22(34)30-17(12-15-8-5-4-6-9-15)20(32)31-18(13-37)21(33)29-16(23(35)36)10-7-11-28-24(26)27/h4-6,8-9,14,16-19,37H,3,7,10-13,25H2,1-2H3,(H,29,33)(H,30,34)(H,31,32)(H,35,36)(H4,26,27,28).

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

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 537.69 g/mol, XLogP of -0.88, 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-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 18296680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).