tert-butyl N-[1-[[(2R)-1-[[1-[1-(4-methoxyphenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-methylcarbamate

C38H52N6O7 — CID 59975926

About tert-butyl N-[1-[[(2R)-1-[[1-[1-(4-methoxyphenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[1-[[(2R)-1-[[1-[1-(4-methoxyphenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 59975926) has the molecular formula C38H52N6O7 and a molecular weight of 704.87 g/mol. Its IUPAC name is tert-butyl N-[1-[[(2R)-1-[[1-[1-(4-methoxyphenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[(2R)-1-[[1-[1-(4-methoxyphenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 59975926
• Molecular Formula: C38H52N6O7
• Molecular Weight: 704.87 g/mol
• Exact Mass: 704.39
• IUPAC Name: tert-butyl N-[1-[[(2R)-1-[[1-[1-(4-methoxyphenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: COc1ccc(C(C(=O)N2CCC(C)CC2)n2cnc(NC(=O)[C@@H](COCc3ccccc3)NC(=O)C(C)(C)N(C)C(=O)OC(C)(C)C)c2)cc1
• InChI: InChI=1S/C38H52N6O7/c1-26-18-20-43(21-19-26)34(46)32(28-14-16-29(49-8)17-15-28)44-22-31(39-25-44)41-33(45)30(24-50-23-27-12-10-9-11-13-27)40-35(47)38(5,6)42(7)36(48)51-37(2,3)4/h9-17,22,25-26,30,32H,18-21,23-24H2,1-8H3,(H,40,47)(H,41,45)/t30-,32?/m1/s1
• InChIKey: ZRIOTZMEFUROGY-VETVTEPKSA-N
• XLogP: 5.03
• TPSA: 144.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.87
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[(2R)-1-[[1-[1-(4-methoxyphenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[1-[[(2R)-1-[[1-[1-(4-methoxyphenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-methylcarbamate (CID 59975926) is tert-butyl N-[1-[[(2R)-1-[[1-[1-(4-methoxyphenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[1-[[(2R)-1-[[1-[1-(4-methoxyphenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[1-[[(2R)-1-[[1-[1-(4-methoxyphenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-methylcarbamate is COc1ccc(C(C(=O)N2CCC(C)CC2)n2cnc(NC(=O)[C@@H](COCc3ccccc3)NC(=O)C(C)(C)N(C)C(=O)OC(C)(C)C)c2)cc1.

What is the InChIKey of tert-butyl N-[1-[[(2R)-1-[[1-[1-(4-methoxyphenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is ZRIOTZMEFUROGY-VETVTEPKSA-N. The full InChI is InChI=1S/C38H52N6O7/c1-26-18-20-43(21-19-26)34(46)32(28-14-16-29(49-8)17-15-28)44-22-31(39-25-44)41-33(45)30(24-50-23-27-12-10-9-11-13-27)40-35(47)38(5,6)42(7)36(48)51-37(2,3)4/h9-17,22,25-26,30,32H,18-21,23-24H2,1-8H3,(H,40,47)(H,41,45)/t30-,32?/m1/s1.

What are the key properties of tert-butyl N-[1-[[(2R)-1-[[1-[1-(4-methoxyphenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-methylcarbamate?

tert-butyl N-[1-[[(2R)-1-[[1-[1-(4-methoxyphenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 704.87 g/mol, XLogP of 5.03, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[(2R)-1-[[1-[1-(4-methoxyphenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 59975926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).