tert-butyl N-[2-[(3S)-3-[3-[[(1R)-1-cyclohexyl-2-[4-[[1-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2-ethoxy-4-methoxyphenyl)methyl]carbamate

C68H91N11O9 — CID 177118796

About tert-butyl N-[2-[(3S)-3-[3-[[(1R)-1-cyclohexyl-2-[4-[[1-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2-ethoxy-4-methoxyphenyl)methyl]carbamate

tert-butyl N-[2-[(3S)-3-[3-[[(1R)-1-cyclohexyl-2-[4-[[1-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2-ethoxy-4-methoxyphenyl)methyl]carbamate (PubChem CID 177118796) has the molecular formula C68H91N11O9 and a molecular weight of 1206.54 g/mol. Its IUPAC name is tert-butyl N-[2-[(3S)-3-[3-[[(1R)-1-cyclohexyl-2-[4-[[1-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2-ethoxy-4-methoxyphenyl)methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[(3S)-3-[3-[[(1R)-1-cyclohexyl-2-[4-[[1-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2-ethoxy-4-methoxyphenyl)methyl]carbamate
• PubChem CID: 177118796
• Molecular Formula: C68H91N11O9
• Molecular Weight: 1206.54 g/mol
• Exact Mass: 1205.70
• IUPAC Name: tert-butyl N-[2-[(3S)-3-[3-[[(1R)-1-cyclohexyl-2-[4-[[1-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2-ethoxy-4-methoxyphenyl)methyl]carbamate
• SMILES: CCOc1cc(OC)ccc1CN(CC(=O)N1CCC[C@@H](c2cccc(C(=O)N[C@@H](C(=O)N3CCN(CC4CCN(C(=O)c5ccc(N6CCN(Cc7cnc8cc(CC)c(=O)[nH]c8c7)CC6)cn5)CC4)CC3)C3CCCCC3)c2)C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C68H91N11O9/c1-7-49-38-58-59(71-63(49)81)36-48(40-69-58)43-74-28-32-75(33-29-74)55-20-22-57(70-41-55)65(83)76-26-23-47(24-27-76)42-73-30-34-77(35-31-73)66(84)62(50-14-10-9-11-15-50)72-64(82)52-17-12-16-51(37-52)53-18-13-25-78(44-53)61(80)46-79(67(85)88-68(3,4)5)45-54-19-21-56(86-6)39-60(54)87-8-2/h12,16-17,19-22,36-41,47,50,53,62H,7-11,13-15,18,23-35,42-46H2,1-6H3,(H,71,81)(H,72,82)/t53-,62-/m1/s1
• InChIKey: PUGMTCPREFLRBY-QPWSDZHFSA-N
• XLogP: 8.13
• TPSA: 206.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1206.54
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3S)-3-[3-[[(1R)-1-cyclohexyl-2-[4-[[1-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2-ethoxy-4-methoxyphenyl)methyl]carbamate?

The IUPAC name of tert-butyl N-[2-[(3S)-3-[3-[[(1R)-1-cyclohexyl-2-[4-[[1-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2-ethoxy-4-methoxyphenyl)methyl]carbamate (CID 177118796) is tert-butyl N-[2-[(3S)-3-[3-[[(1R)-1-cyclohexyl-2-[4-[[1-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2-ethoxy-4-methoxyphenyl)methyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[(3S)-3-[3-[[(1R)-1-cyclohexyl-2-[4-[[1-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2-ethoxy-4-methoxyphenyl)methyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[(3S)-3-[3-[[(1R)-1-cyclohexyl-2-[4-[[1-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2-ethoxy-4-methoxyphenyl)methyl]carbamate is CCOc1cc(OC)ccc1CN(CC(=O)N1CCC[C@@H](c2cccc(C(=O)N[C@@H](C(=O)N3CCN(CC4CCN(C(=O)c5ccc(N6CCN(Cc7cnc8cc(CC)c(=O)[nH]c8c7)CC6)cn5)CC4)CC3)C3CCCCC3)c2)C1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[(3S)-3-[3-[[(1R)-1-cyclohexyl-2-[4-[[1-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2-ethoxy-4-methoxyphenyl)methyl]carbamate?

The InChIKey is PUGMTCPREFLRBY-QPWSDZHFSA-N. The full InChI is InChI=1S/C68H91N11O9/c1-7-49-38-58-59(71-63(49)81)36-48(40-69-58)43-74-28-32-75(33-29-74)55-20-22-57(70-41-55)65(83)76-26-23-47(24-27-76)42-73-30-34-77(35-31-73)66(84)62(50-14-10-9-11-15-50)72-64(82)52-17-12-16-51(37-52)53-18-13-25-78(44-53)61(80)46-79(67(85)88-68(3,4)5)45-54-19-21-56(86-6)39-60(54)87-8-2/h12,16-17,19-22,36-41,47,50,53,62H,7-11,13-15,18,23-35,42-46H2,1-6H3,(H,71,81)(H,72,82)/t53-,62-/m1/s1.

What are the key properties of tert-butyl N-[2-[(3S)-3-[3-[[(1R)-1-cyclohexyl-2-[4-[[1-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2-ethoxy-4-methoxyphenyl)methyl]carbamate?

tert-butyl N-[2-[(3S)-3-[3-[[(1R)-1-cyclohexyl-2-[4-[[1-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2-ethoxy-4-methoxyphenyl)methyl]carbamate has a molecular weight of 1206.54 g/mol, XLogP of 8.13, 19 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[(3S)-3-[3-[[(1R)-1-cyclohexyl-2-[4-[[1-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2-ethoxy-4-methoxyphenyl)methyl]carbamate is sourced from PubChem (CID 177118796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).