5-(diaminomethylideneamino)-2-[[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-phenyl-1,3-oxazole-4-carbonyl]amino]pentanoic acid

C26H38N6O6 — CID 123287985

About 5-(diaminomethylideneamino)-2-[[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-phenyl-1,3-oxazole-4-carbonyl]amino]pentanoic acid

5-(diaminomethylideneamino)-2-[[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-phenyl-1,3-oxazole-4-carbonyl]amino]pentanoic acid (PubChem CID 123287985) has the molecular formula C26H38N6O6 and a molecular weight of 530.63 g/mol. Its IUPAC name is 5-(diaminomethylideneamino)-2-[[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-phenyl-1,3-oxazole-4-carbonyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: 5-(diaminomethylideneamino)-2-[[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-phenyl-1,3-oxazole-4-carbonyl]amino]pentanoic acid
• PubChem CID: 123287985
• Molecular Formula: C26H38N6O6
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.29
• IUPAC Name: 5-(diaminomethylideneamino)-2-[[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-phenyl-1,3-oxazole-4-carbonyl]amino]pentanoic acid
• SMILES: CC(C)CC(NC(=O)OC(C)(C)C)c1nc(C(=O)NC(CCCN=C(N)N)C(=O)O)c(-c2ccccc2)o1
• InChI: InChI=1S/C26H38N6O6/c1-15(2)14-18(31-25(36)38-26(3,4)5)22-32-19(20(37-22)16-10-7-6-8-11-16)21(33)30-17(23(34)35)12-9-13-29-24(27)28/h6-8,10-11,15,17-18H,9,12-14H2,1-5H3,(H,30,33)(H,31,36)(H,34,35)(H4,27,28,29)
• InChIKey: XHORDOWXAOXTFT-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 195.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	3.19
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 5-(diaminomethylideneamino)-2-[[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-phenyl-1,3-oxazole-4-carbonyl]amino]pentanoic acid?

The IUPAC name of 5-(diaminomethylideneamino)-2-[[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-phenyl-1,3-oxazole-4-carbonyl]amino]pentanoic acid (CID 123287985) is 5-(diaminomethylideneamino)-2-[[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-phenyl-1,3-oxazole-4-carbonyl]amino]pentanoic acid.

What is the SMILES notation for 5-(diaminomethylideneamino)-2-[[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-phenyl-1,3-oxazole-4-carbonyl]amino]pentanoic acid?

The canonical SMILES for 5-(diaminomethylideneamino)-2-[[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-phenyl-1,3-oxazole-4-carbonyl]amino]pentanoic acid is CC(C)CC(NC(=O)OC(C)(C)C)c1nc(C(=O)NC(CCCN=C(N)N)C(=O)O)c(-c2ccccc2)o1.

What is the InChIKey of 5-(diaminomethylideneamino)-2-[[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-phenyl-1,3-oxazole-4-carbonyl]amino]pentanoic acid?

The InChIKey is XHORDOWXAOXTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6O6/c1-15(2)14-18(31-25(36)38-26(3,4)5)22-32-19(20(37-22)16-10-7-6-8-11-16)21(33)30-17(23(34)35)12-9-13-29-24(27)28/h6-8,10-11,15,17-18H,9,12-14H2,1-5H3,(H,30,33)(H,31,36)(H,34,35)(H4,27,28,29).

What are the key properties of 5-(diaminomethylideneamino)-2-[[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-phenyl-1,3-oxazole-4-carbonyl]amino]pentanoic acid?

5-(diaminomethylideneamino)-2-[[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-phenyl-1,3-oxazole-4-carbonyl]amino]pentanoic acid has a molecular weight of 530.63 g/mol, XLogP of 3.19, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(diaminomethylideneamino)-2-[[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-phenyl-1,3-oxazole-4-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 123287985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).