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

C24H35N7O5 — CID 71565508

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

(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-1-[[4-(dimethylamino)benzoyl]amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid (PubChem CID 71565508) has the molecular formula C24H35N7O5 and a molecular weight of 501.59 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-1-[[4-(dimethylamino)benzoyl]amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-1-[[4-(dimethylamino)benzoyl]amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid
• PubChem CID: 71565508
• Molecular Formula: C24H35N7O5
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.27
• IUPAC Name: (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-1-[[4-(dimethylamino)benzoyl]amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)c1ccc(N(C)C)cc1)c1nc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)co1
• InChI: InChI=1S/C24H35N7O5/c1-5-14(2)19(30-20(32)15-8-10-16(11-9-15)31(3)4)22-29-18(13-36-22)21(33)28-17(23(34)35)7-6-12-27-24(25)26/h8-11,13-14,17,19H,5-7,12H2,1-4H3,(H,28,33)(H,30,32)(H,34,35)(H4,25,26,27)/t14-,17-,19-/m0/s1
• InChIKey: NVDLCGIHQBXLOP-FNHZYXHNSA-N
• XLogP: 1.49
• TPSA: 189.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	1.49
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)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-1-[[4-(dimethylamino)benzoyl]amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid?

The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-1-[[4-(dimethylamino)benzoyl]amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid (CID 71565508) is (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-1-[[4-(dimethylamino)benzoyl]amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid.

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

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

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

The InChIKey is NVDLCGIHQBXLOP-FNHZYXHNSA-N. The full InChI is InChI=1S/C24H35N7O5/c1-5-14(2)19(30-20(32)15-8-10-16(11-9-15)31(3)4)22-29-18(13-36-22)21(33)28-17(23(34)35)7-6-12-27-24(25)26/h8-11,13-14,17,19H,5-7,12H2,1-4H3,(H,28,33)(H,30,32)(H,34,35)(H4,25,26,27)/t14-,17-,19-/m0/s1.

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

(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-1-[[4-(dimethylamino)benzoyl]amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid has a molecular weight of 501.59 g/mol, XLogP of 1.49, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-1-[[4-(dimethylamino)benzoyl]amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 71565508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).