2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid

C23H35N7O8 — CID 18745758

About 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid (PubChem CID 18745758) has the molecular formula C23H35N7O8 and a molecular weight of 537.57 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
• PubChem CID: 18745758
• Molecular Formula: C23H35N7O8
• Molecular Weight: 537.57 g/mol
• Exact Mass: 537.25
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
• SMILES: CC(O)C(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C23H35N7O8/c1-12(31)18(24)21(36)28-14(8-5-9-27-23(25)26)19(34)29-15(10-13-6-3-2-4-7-13)20(35)30-16(22(37)38)11-17(32)33/h2-4,6-7,12,14-16,18,31H,5,8-11,24H2,1H3,(H,28,36)(H,29,34)(H,30,35)(H,32,33)(H,37,38)(H4,25,26,27)
• InChIKey: LEVWNCRKAXZJCS-UHFFFAOYSA-N
• XLogP: -3.00
• TPSA: 272.55 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.57
LogP ≤ 5	-3.00
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid (CID 18745758) is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid.

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

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

What is the InChIKey of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid?

The InChIKey is LEVWNCRKAXZJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N7O8/c1-12(31)18(24)21(36)28-14(8-5-9-27-23(25)26)19(34)29-15(10-13-6-3-2-4-7-13)20(35)30-16(22(37)38)11-17(32)33/h2-4,6-7,12,14-16,18,31H,5,8-11,24H2,1H3,(H,28,36)(H,29,34)(H,30,35)(H,32,33)(H,37,38)(H4,25,26,27).

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

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid has a molecular weight of 537.57 g/mol, XLogP of -3.00, 16 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid is sourced from PubChem (CID 18745758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).