(2S)-2-[[2-[(2S)-1-[(4-benzoylbenzoyl)amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C29H34N6O6 — CID 138747422

About (2S)-2-[[2-[(2S)-1-[(4-benzoylbenzoyl)amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[2-[(2S)-1-[(4-benzoylbenzoyl)amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 138747422) has the molecular formula C29H34N6O6 and a molecular weight of 562.63 g/mol. Its IUPAC name is (2S)-2-[[2-[(2S)-1-[(4-benzoylbenzoyl)amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[(2S)-1-[(4-benzoylbenzoyl)amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 138747422
• Molecular Formula: C29H34N6O6
• Molecular Weight: 562.63 g/mol
• Exact Mass: 562.25
• IUPAC Name: (2S)-2-[[2-[(2S)-1-[(4-benzoylbenzoyl)amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CC[C@H](C)C(NC(=O)c1ccc(C(=O)c2ccccc2)cc1)c1nc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)co1
• InChI: InChI=1S/C29H34N6O6/c1-3-17(2)23(35-25(37)20-13-11-19(12-14-20)24(36)18-8-5-4-6-9-18)27-34-22(16-41-27)26(38)33-21(28(39)40)10-7-15-32-29(30)31/h4-6,8-9,11-14,16-17,21,23H,3,7,10,15H2,1-2H3,(H,33,38)(H,35,37)(H,39,40)(H4,30,31,32)/t17-,21-,23?/m0/s1
• InChIKey: QAEFCKZEIVCTGO-AFCKPWEZSA-N
• XLogP: 2.66
• TPSA: 203.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.63
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	5
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 (2S)-2-[[2-[(2S)-1-[(4-benzoylbenzoyl)amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of (2S)-2-[[2-[(2S)-1-[(4-benzoylbenzoyl)amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 138747422) is (2S)-2-[[2-[(2S)-1-[(4-benzoylbenzoyl)amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for (2S)-2-[[2-[(2S)-1-[(4-benzoylbenzoyl)amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for (2S)-2-[[2-[(2S)-1-[(4-benzoylbenzoyl)amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CC[C@H](C)C(NC(=O)c1ccc(C(=O)c2ccccc2)cc1)c1nc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)co1.

What is the InChIKey of (2S)-2-[[2-[(2S)-1-[(4-benzoylbenzoyl)amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is QAEFCKZEIVCTGO-AFCKPWEZSA-N. The full InChI is InChI=1S/C29H34N6O6/c1-3-17(2)23(35-25(37)20-13-11-19(12-14-20)24(36)18-8-5-4-6-9-18)27-34-22(16-41-27)26(38)33-21(28(39)40)10-7-15-32-29(30)31/h4-6,8-9,11-14,16-17,21,23H,3,7,10,15H2,1-2H3,(H,33,38)(H,35,37)(H,39,40)(H4,30,31,32)/t17-,21-,23?/m0/s1.

What are the key properties of (2S)-2-[[2-[(2S)-1-[(4-benzoylbenzoyl)amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

(2S)-2-[[2-[(2S)-1-[(4-benzoylbenzoyl)amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 562.63 g/mol, XLogP of 2.66, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[(2S)-1-[(4-benzoylbenzoyl)amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 138747422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).