benzyl N-[(2S)-1-[2,2-diethoxyethyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate

C36H48N2O8 — CID 59204503

About benzyl N-[(2S)-1-[2,2-diethoxyethyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[2,2-diethoxyethyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate (PubChem CID 59204503) has the molecular formula C36H48N2O8 and a molecular weight of 636.79 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[2,2-diethoxyethyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[2,2-diethoxyethyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 59204503
• Molecular Formula: C36H48N2O8
• Molecular Weight: 636.79 g/mol
• Exact Mass: 636.34
• IUPAC Name: benzyl N-[(2S)-1-[2,2-diethoxyethyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate
• SMILES: CCOC(CN(Cc1cccc(OC)c1OC)C(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)OCc1ccccc1)OCC
• InChI: InChI=1S/C36H48N2O8/c1-8-43-32(44-9-2)24-38(23-28-16-13-17-31(41-6)33(28)42-7)34(39)30(37-35(40)45-25-27-14-11-10-12-15-27)22-26-18-20-29(21-19-26)46-36(3,4)5/h10-21,30,32H,8-9,22-25H2,1-7H3,(H,37,40)/t30-/m0/s1
• InChIKey: AWCVUXQSKCXWLB-PMERELPUSA-N
• XLogP: 6.15
• TPSA: 104.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.79
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[2,2-diethoxyethyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[2,2-diethoxyethyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate (CID 59204503) is benzyl N-[(2S)-1-[2,2-diethoxyethyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[2,2-diethoxyethyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[2,2-diethoxyethyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate is CCOC(CN(Cc1cccc(OC)c1OC)C(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)OCc1ccccc1)OCC.

What is the InChIKey of benzyl N-[(2S)-1-[2,2-diethoxyethyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate?

The InChIKey is AWCVUXQSKCXWLB-PMERELPUSA-N. The full InChI is InChI=1S/C36H48N2O8/c1-8-43-32(44-9-2)24-38(23-28-16-13-17-31(41-6)33(28)42-7)34(39)30(37-35(40)45-25-27-14-11-10-12-15-27)22-26-18-20-29(21-19-26)46-36(3,4)5/h10-21,30,32H,8-9,22-25H2,1-7H3,(H,37,40)/t30-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[2,2-diethoxyethyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate?

benzyl N-[(2S)-1-[2,2-diethoxyethyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate has a molecular weight of 636.79 g/mol, XLogP of 6.15, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[2,2-diethoxyethyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 59204503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).