2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid

C23H36N8O6S — CID 22701233

About 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid

2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 22701233) has the molecular formula C23H36N8O6S and a molecular weight of 552.66 g/mol. Its IUPAC name is 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 22701233
• Molecular Formula: C23H36N8O6S
• Molecular Weight: 552.66 g/mol
• Exact Mass: 552.25
• IUPAC Name: 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: NC(=O)CCC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccccc1)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C23H36N8O6S/c24-14(8-9-18(25)32)19(33)29-15(7-4-10-28-23(26)27)20(34)30-16(11-13-5-2-1-3-6-13)21(35)31-17(12-38)22(36)37/h1-3,5-6,14-17,38H,4,7-12,24H2,(H2,25,32)(H,29,33)(H,30,34)(H,31,35)(H,36,37)(H4,26,27,28)
• InChIKey: RBLAISDHJAXNBP-UHFFFAOYSA-N
• XLogP: -2.66
• TPSA: 258.11 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.66
LogP ≤ 5	-2.66
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid (CID 22701233) is 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid is NC(=O)CCC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccccc1)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is RBLAISDHJAXNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N8O6S/c24-14(8-9-18(25)32)19(33)29-15(7-4-10-28-23(26)27)20(34)30-16(11-13-5-2-1-3-6-13)21(35)31-17(12-38)22(36)37/h1-3,5-6,14-17,38H,4,7-12,24H2,(H2,25,32)(H,29,33)(H,30,34)(H,31,35)(H,36,37)(H4,26,27,28).

What are the key properties of 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid?

2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 552.66 g/mol, XLogP of -2.66, 17 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 22701233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).