methyl 4-[(1R)-1-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylphenyl)ethyl]amino]-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzoate

C32H35N5O5 — CID 98091716

About methyl 4-[(1R)-1-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylphenyl)ethyl]amino]-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzoate

methyl 4-[(1R)-1-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylphenyl)ethyl]amino]-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzoate (PubChem CID 98091716) has the molecular formula C32H35N5O5 and a molecular weight of 569.66 g/mol. Its IUPAC name is methyl 4-[(1R)-1-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylphenyl)ethyl]amino]-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(1R)-1-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylphenyl)ethyl]amino]-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzoate
• PubChem CID: 98091716
• Molecular Formula: C32H35N5O5
• Molecular Weight: 569.66 g/mol
• Exact Mass: 569.26
• IUPAC Name: methyl 4-[(1R)-1-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylphenyl)ethyl]amino]-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzoate
• SMILES: COC(=O)c1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(CCc2cccc(C)c2)C(=O)Cn2nnc3ccccc32)cc1
• InChI: InChI=1S/C32H35N5O5/c1-22-7-5-8-23(19-22)16-17-36(29(38)21-37-28-11-4-3-10-27(28)34-35-37)30(31(39)33-20-26-9-6-18-42-26)24-12-14-25(15-13-24)32(40)41-2/h3-5,7-8,10-15,19,26,30H,6,9,16-18,20-21H2,1-2H3,(H,33,39)/t26-,30-/m1/s1
• InChIKey: VVAMGEFDOLETFN-PDDLMNHVSA-N
• XLogP: 3.63
• TPSA: 115.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.66
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R)-1-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylphenyl)ethyl]amino]-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzoate?

The IUPAC name of methyl 4-[(1R)-1-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylphenyl)ethyl]amino]-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzoate (CID 98091716) is methyl 4-[(1R)-1-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylphenyl)ethyl]amino]-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzoate.

What is the SMILES notation for methyl 4-[(1R)-1-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylphenyl)ethyl]amino]-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzoate?

The canonical SMILES for methyl 4-[(1R)-1-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylphenyl)ethyl]amino]-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzoate is COC(=O)c1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(CCc2cccc(C)c2)C(=O)Cn2nnc3ccccc32)cc1.

What is the InChIKey of methyl 4-[(1R)-1-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylphenyl)ethyl]amino]-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzoate?

The InChIKey is VVAMGEFDOLETFN-PDDLMNHVSA-N. The full InChI is InChI=1S/C32H35N5O5/c1-22-7-5-8-23(19-22)16-17-36(29(38)21-37-28-11-4-3-10-27(28)34-35-37)30(31(39)33-20-26-9-6-18-42-26)24-12-14-25(15-13-24)32(40)41-2/h3-5,7-8,10-15,19,26,30H,6,9,16-18,20-21H2,1-2H3,(H,33,39)/t26-,30-/m1/s1.

What are the key properties of methyl 4-[(1R)-1-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylphenyl)ethyl]amino]-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzoate?

methyl 4-[(1R)-1-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylphenyl)ethyl]amino]-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzoate has a molecular weight of 569.66 g/mol, XLogP of 3.63, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(1R)-1-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylphenyl)ethyl]amino]-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzoate is sourced from PubChem (CID 98091716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).