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

C24H37N7O7 — CID 18246058

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

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid (PubChem CID 18246058) has the molecular formula C24H37N7O7 and a molecular weight of 535.60 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
• PubChem CID: 18246058
• Molecular Formula: C24H37N7O7
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.28
• IUPAC Name: 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
• SMILES: CC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCCN=C(N)N)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C24H37N7O7/c1-13(2)19(22(36)30-17(23(37)38)12-18(32)33)31-21(35)16(11-14-7-4-3-5-8-14)29-20(34)15(25)9-6-10-28-24(26)27/h3-5,7-8,13,15-17,19H,6,9-12,25H2,1-2H3,(H,29,34)(H,30,36)(H,31,35)(H,32,33)(H,37,38)(H4,26,27,28)
• InChIKey: BQTCRGHAEADYTG-UHFFFAOYSA-N
• XLogP: -1.72
• TPSA: 252.32 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	535.60
LogP ≤ 5	-1.72
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-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid (CID 18246058) is 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid.

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

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

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

The InChIKey is BQTCRGHAEADYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N7O7/c1-13(2)19(22(36)30-17(23(37)38)12-18(32)33)31-21(35)16(11-14-7-4-3-5-8-14)29-20(34)15(25)9-6-10-28-24(26)27/h3-5,7-8,13,15-17,19H,6,9-12,25H2,1-2H3,(H,29,34)(H,30,36)(H,31,35)(H,32,33)(H,37,38)(H4,26,27,28).

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

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid has a molecular weight of 535.60 g/mol, XLogP of -1.72, 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-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid is sourced from PubChem (CID 18246058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).