benzyl N-[(2R)-3-(4-ethoxyphenyl)-1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl-(2-phenylethyl)amino]-1-oxopropan-2-yl]carbamate

C41H48N4O7 — CID 71185588

About benzyl N-[(2R)-3-(4-ethoxyphenyl)-1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl-(2-phenylethyl)amino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2R)-3-(4-ethoxyphenyl)-1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl-(2-phenylethyl)amino]-1-oxopropan-2-yl]carbamate (PubChem CID 71185588) has the molecular formula C41H48N4O7 and a molecular weight of 708.86 g/mol. Its IUPAC name is benzyl N-[(2R)-3-(4-ethoxyphenyl)-1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl-(2-phenylethyl)amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2R)-3-(4-ethoxyphenyl)-1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl-(2-phenylethyl)amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 71185588
• Molecular Formula: C41H48N4O7
• Molecular Weight: 708.86 g/mol
• Exact Mass: 708.35
• IUPAC Name: benzyl N-[(2R)-3-(4-ethoxyphenyl)-1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl-(2-phenylethyl)amino]-1-oxopropan-2-yl]carbamate
• SMILES: CCOc1ccc(C[C@@H](NC(=O)OCc2ccccc2)C(=O)N(CCc2ccccc2)C(=O)NCc2ccc(CNC(=O)OC(C)(C)C)cc2)cc1
• InChI: InChI=1S/C41H48N4O7/c1-5-50-35-22-20-31(21-23-35)26-36(44-40(49)51-29-34-14-10-7-11-15-34)37(46)45(25-24-30-12-8-6-9-13-30)38(47)42-27-32-16-18-33(19-17-32)28-43-39(48)52-41(2,3)4/h6-23,36H,5,24-29H2,1-4H3,(H,42,47)(H,43,48)(H,44,49)/t36-/m1/s1
• InChIKey: ROMSUEVEINESRF-PSXMRANNSA-N
• XLogP: 6.93
• TPSA: 135.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.86
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-3-(4-ethoxyphenyl)-1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl-(2-phenylethyl)amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2R)-3-(4-ethoxyphenyl)-1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl-(2-phenylethyl)amino]-1-oxopropan-2-yl]carbamate (CID 71185588) is benzyl N-[(2R)-3-(4-ethoxyphenyl)-1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl-(2-phenylethyl)amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2R)-3-(4-ethoxyphenyl)-1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl-(2-phenylethyl)amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2R)-3-(4-ethoxyphenyl)-1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl-(2-phenylethyl)amino]-1-oxopropan-2-yl]carbamate is CCOc1ccc(C[C@@H](NC(=O)OCc2ccccc2)C(=O)N(CCc2ccccc2)C(=O)NCc2ccc(CNC(=O)OC(C)(C)C)cc2)cc1.

What is the InChIKey of benzyl N-[(2R)-3-(4-ethoxyphenyl)-1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl-(2-phenylethyl)amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is ROMSUEVEINESRF-PSXMRANNSA-N. The full InChI is InChI=1S/C41H48N4O7/c1-5-50-35-22-20-31(21-23-35)26-36(44-40(49)51-29-34-14-10-7-11-15-34)37(46)45(25-24-30-12-8-6-9-13-30)38(47)42-27-32-16-18-33(19-17-32)28-43-39(48)52-41(2,3)4/h6-23,36H,5,24-29H2,1-4H3,(H,42,47)(H,43,48)(H,44,49)/t36-/m1/s1.

What are the key properties of benzyl N-[(2R)-3-(4-ethoxyphenyl)-1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl-(2-phenylethyl)amino]-1-oxopropan-2-yl]carbamate?

benzyl N-[(2R)-3-(4-ethoxyphenyl)-1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl-(2-phenylethyl)amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 708.86 g/mol, XLogP of 6.93, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2R)-3-(4-ethoxyphenyl)-1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl-(2-phenylethyl)amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 71185588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).