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

C33H37N5O7 — CID 98091735

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

methyl 4-[(1R)-1-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzoate (PubChem CID 98091735) has the molecular formula C33H37N5O7 and a molecular weight of 615.69 g/mol. Its IUPAC name is methyl 4-[(1R)-1-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)ethyl]amino]-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzoate
• PubChem CID: 98091735
• Molecular Formula: C33H37N5O7
• Molecular Weight: 615.69 g/mol
• Exact Mass: 615.27
• IUPAC Name: methyl 4-[(1R)-1-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)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(CCc2ccc(OC)c(OC)c2)C(=O)Cn2nnc3ccccc32)cc1
• InChI: InChI=1S/C33H37N5O7/c1-42-28-15-10-22(19-29(28)43-2)16-17-37(30(39)21-38-27-9-5-4-8-26(27)35-36-38)31(32(40)34-20-25-7-6-18-45-25)23-11-13-24(14-12-23)33(41)44-3/h4-5,8-15,19,25,31H,6-7,16-18,20-21H2,1-3H3,(H,34,40)/t25-,31-/m1/s1
• InChIKey: SXZWDHFUERATRB-OOWIMERYSA-N
• XLogP: 3.34
• TPSA: 134.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.69
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R)-1-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)ethyl]amino]-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzoate (CID 98091735) is methyl 4-[(1R)-1-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)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(CCc2ccc(OC)c(OC)c2)C(=O)Cn2nnc3ccccc32)cc1.

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

The InChIKey is SXZWDHFUERATRB-OOWIMERYSA-N. The full InChI is InChI=1S/C33H37N5O7/c1-42-28-15-10-22(19-29(28)43-2)16-17-37(30(39)21-38-27-9-5-4-8-26(27)35-36-38)31(32(40)34-20-25-7-6-18-45-25)23-11-13-24(14-12-23)33(41)44-3/h4-5,8-15,19,25,31H,6-7,16-18,20-21H2,1-3H3,(H,34,40)/t25-,31-/m1/s1.

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

methyl 4-[(1R)-1-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzoate has a molecular weight of 615.69 g/mol, XLogP of 3.34, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(1R)-1-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzoate is sourced from PubChem (CID 98091735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).