(2S)-2-[[(2S)-2-[[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]benzoyl]amino]-3-carboxypropanoyl]-(carboxymethyl)amino]-3-methylbutanoic acid

C24H35N7O9 — CID 67827975

About (2S)-2-[[(2S)-2-[[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]benzoyl]amino]-3-carboxypropanoyl]-(carboxymethyl)amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-2-[[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]benzoyl]amino]-3-carboxypropanoyl]-(carboxymethyl)amino]-3-methylbutanoic acid (PubChem CID 67827975) has the molecular formula C24H35N7O9 and a molecular weight of 565.58 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]benzoyl]amino]-3-carboxypropanoyl]-(carboxymethyl)amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]benzoyl]amino]-3-carboxypropanoyl]-(carboxymethyl)amino]-3-methylbutanoic acid
• PubChem CID: 67827975
• Molecular Formula: C24H35N7O9
• Molecular Weight: 565.58 g/mol
• Exact Mass: 565.25
• IUPAC Name: (2S)-2-[[(2S)-2-[[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]benzoyl]amino]-3-carboxypropanoyl]-(carboxymethyl)amino]-3-methylbutanoic acid
• SMILES: CC(C)[C@@H](C(=O)O)N(CC(=O)O)C(=O)[C@H](CC(=O)O)NC(=O)c1cccc(NC(=O)[C@@H](N)CCCN=C(N)N)c1
• InChI: InChI=1S/C24H35N7O9/c1-12(2)19(23(39)40)31(11-18(34)35)22(38)16(10-17(32)33)30-20(36)13-5-3-6-14(9-13)29-21(37)15(25)7-4-8-28-24(26)27/h3,5-6,9,12,15-16,19H,4,7-8,10-11,25H2,1-2H3,(H,29,37)(H,30,36)(H,32,33)(H,34,35)(H,39,40)(H4,26,27,28)/t15-,16-,19-/m0/s1
• InChIKey: KFPFGKUGNDJHQI-BXWFABGCSA-N
• XLogP: -1.40
• TPSA: 280.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.58
LogP ≤ 5	-1.40
H-Bond Donors ≤ 5	8
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 (2S)-2-[[(2S)-2-[[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]benzoyl]amino]-3-carboxypropanoyl]-(carboxymethyl)amino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]benzoyl]amino]-3-carboxypropanoyl]-(carboxymethyl)amino]-3-methylbutanoic acid (CID 67827975) is (2S)-2-[[(2S)-2-[[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]benzoyl]amino]-3-carboxypropanoyl]-(carboxymethyl)amino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]benzoyl]amino]-3-carboxypropanoyl]-(carboxymethyl)amino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]benzoyl]amino]-3-carboxypropanoyl]-(carboxymethyl)amino]-3-methylbutanoic acid is CC(C)[C@@H](C(=O)O)N(CC(=O)O)C(=O)[C@H](CC(=O)O)NC(=O)c1cccc(NC(=O)[C@@H](N)CCCN=C(N)N)c1.

What is the InChIKey of (2S)-2-[[(2S)-2-[[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]benzoyl]amino]-3-carboxypropanoyl]-(carboxymethyl)amino]-3-methylbutanoic acid?

The InChIKey is KFPFGKUGNDJHQI-BXWFABGCSA-N. The full InChI is InChI=1S/C24H35N7O9/c1-12(2)19(23(39)40)31(11-18(34)35)22(38)16(10-17(32)33)30-20(36)13-5-3-6-14(9-13)29-21(37)15(25)7-4-8-28-24(26)27/h3,5-6,9,12,15-16,19H,4,7-8,10-11,25H2,1-2H3,(H,29,37)(H,30,36)(H,32,33)(H,34,35)(H,39,40)(H4,26,27,28)/t15-,16-,19-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]benzoyl]amino]-3-carboxypropanoyl]-(carboxymethyl)amino]-3-methylbutanoic acid?

(2S)-2-[[(2S)-2-[[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]benzoyl]amino]-3-carboxypropanoyl]-(carboxymethyl)amino]-3-methylbutanoic acid has a molecular weight of 565.58 g/mol, XLogP of -1.40, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]benzoyl]amino]-3-carboxypropanoyl]-(carboxymethyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 67827975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).