tert-butyl N-[1-[[(2R)-1-[[1-[1-(4-methoxyphenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrol-3-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate;methane

C40H57N5O6 — CID 162179261

About tert-butyl N-[1-[[(2R)-1-[[1-[1-(4-methoxyphenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrol-3-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate;methane

tert-butyl N-[1-[[(2R)-1-[[1-[1-(4-methoxyphenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrol-3-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate;methane (PubChem CID 162179261) has the molecular formula C40H57N5O6 and a molecular weight of 703.93 g/mol. Its IUPAC name is tert-butyl N-[1-[[(2R)-1-[[1-[1-(4-methoxyphenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrol-3-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate;methane.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[(2R)-1-[[1-[1-(4-methoxyphenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrol-3-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate;methane
• PubChem CID: 162179261
• Molecular Formula: C40H57N5O6
• Molecular Weight: 703.93 g/mol
• Exact Mass: 703.43
• IUPAC Name: tert-butyl N-[1-[[(2R)-1-[[1-[1-(4-methoxyphenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrol-3-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate;methane
• SMILES: C.COc1ccc(C(C(=O)N2CCC(C)CC2)n2ccc(NC(=O)[C@@H](CCCc3ccccc3)NC(=O)C(C)(C)NC(=O)OC(C)(C)C)c2)cc1
• InChI: InChI=1S/C39H53N5O6.CH4/c1-27-20-23-43(24-21-27)35(46)33(29-16-18-31(49-7)19-17-29)44-25-22-30(26-44)40-34(45)32(15-11-14-28-12-9-8-10-13-28)41-36(47)39(5,6)42-37(48)50-38(2,3)4;/h8-10,12-13,16-19,22,25-27,32-33H,11,14-15,20-21,23-24H2,1-7H3,(H,40,45)(H,41,47)(H,42,48);1H4/t32-,33?;/m1./s1
• InChIKey: ZOULHHRJQBBZEZ-XGSGVYCBSA-N
• XLogP: 6.73
• TPSA: 131.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.93
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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]pyrrol-3-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate;methane?

The IUPAC name of tert-butyl N-[1-[[(2R)-1-[[1-[1-(4-methoxyphenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrol-3-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate;methane (CID 162179261) is tert-butyl N-[1-[[(2R)-1-[[1-[1-(4-methoxyphenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrol-3-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate;methane.

What is the SMILES notation for tert-butyl N-[1-[[(2R)-1-[[1-[1-(4-methoxyphenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrol-3-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate;methane?

The canonical SMILES for tert-butyl N-[1-[[(2R)-1-[[1-[1-(4-methoxyphenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrol-3-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate;methane is C.COc1ccc(C(C(=O)N2CCC(C)CC2)n2ccc(NC(=O)[C@@H](CCCc3ccccc3)NC(=O)C(C)(C)NC(=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]pyrrol-3-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate;methane?

The InChIKey is ZOULHHRJQBBZEZ-XGSGVYCBSA-N. The full InChI is InChI=1S/C39H53N5O6.CH4/c1-27-20-23-43(24-21-27)35(46)33(29-16-18-31(49-7)19-17-29)44-25-22-30(26-44)40-34(45)32(15-11-14-28-12-9-8-10-13-28)41-36(47)39(5,6)42-37(48)50-38(2,3)4;/h8-10,12-13,16-19,22,25-27,32-33H,11,14-15,20-21,23-24H2,1-7H3,(H,40,45)(H,41,47)(H,42,48);1H4/t32-,33?;/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]pyrrol-3-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate;methane?

tert-butyl N-[1-[[(2R)-1-[[1-[1-(4-methoxyphenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrol-3-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate;methane has a molecular weight of 703.93 g/mol, XLogP of 6.73, 13 rotatable bonds, 3 hydrogen bond donors, and 7 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]pyrrol-3-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate;methane is sourced from PubChem (CID 162179261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).