benzyl 2-[[4-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoate

C28H39N5O6 — CID 134251645

About benzyl 2-[[4-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoate

benzyl 2-[[4-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoate (PubChem CID 134251645) has the molecular formula C28H39N5O6 and a molecular weight of 541.65 g/mol. Its IUPAC name is benzyl 2-[[4-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoate.

Molecular Properties

• Compound Name: benzyl 2-[[4-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoate
• PubChem CID: 134251645
• Molecular Formula: C28H39N5O6
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.29
• IUPAC Name: benzyl 2-[[4-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoate
• SMILES: Cc1cc(O)cc(C)c1CC(NC(=O)C(CCN=C(N)N)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C28H39N5O6/c1-17-13-20(34)14-18(2)21(17)15-23(25(36)38-16-19-9-7-6-8-10-19)32-24(35)22(11-12-31-26(29)30)33-27(37)39-28(3,4)5/h6-10,13-14,22-23,34H,11-12,15-16H2,1-5H3,(H,32,35)(H,33,37)(H4,29,30,31)
• InChIKey: XKTBJWFCLZXOFS-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 178.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[4-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoate?

The IUPAC name of benzyl 2-[[4-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoate (CID 134251645) is benzyl 2-[[4-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoate.

What is the SMILES notation for benzyl 2-[[4-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoate?

The canonical SMILES for benzyl 2-[[4-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoate is Cc1cc(O)cc(C)c1CC(NC(=O)C(CCN=C(N)N)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl 2-[[4-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoate?

The InChIKey is XKTBJWFCLZXOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O6/c1-17-13-20(34)14-18(2)21(17)15-23(25(36)38-16-19-9-7-6-8-10-19)32-24(35)22(11-12-31-26(29)30)33-27(37)39-28(3,4)5/h6-10,13-14,22-23,34H,11-12,15-16H2,1-5H3,(H,32,35)(H,33,37)(H4,29,30,31).

What are the key properties of benzyl 2-[[4-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoate?

benzyl 2-[[4-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoate has a molecular weight of 541.65 g/mol, XLogP of 2.34, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[4-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoate is sourced from PubChem (CID 134251645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).