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

C63H80N12O11S — CID 176580502

About tert-butyl N-[2-[(3S)-3-[3-[[(1R)-1-cyclohexyl-2-[2-[4-[[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]sulfamoyl]pyrazol-1-yl]ethylamino]-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-[2-[4-[[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]sulfamoyl]pyrazol-1-yl]ethylamino]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2-ethoxy-4-methoxyphenyl)methyl]carbamate (PubChem CID 176580502) has the molecular formula C63H80N12O11S and a molecular weight of 1213.47 g/mol. Its IUPAC name is tert-butyl N-[2-[(3S)-3-[3-[[(1R)-1-cyclohexyl-2-[2-[4-[[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]sulfamoyl]pyrazol-1-yl]ethylamino]-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-[2-[4-[[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]sulfamoyl]pyrazol-1-yl]ethylamino]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2-ethoxy-4-methoxyphenyl)methyl]carbamate
• PubChem CID: 176580502
• Molecular Formula: C63H80N12O11S
• Molecular Weight: 1213.47 g/mol
• Exact Mass: 1212.58
• IUPAC Name: tert-butyl N-[2-[(3S)-3-[3-[[(1R)-1-cyclohexyl-2-[2-[4-[[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]sulfamoyl]pyrazol-1-yl]ethylamino]-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)NCCn3cc(S(=O)(=O)NC(=O)c4ccc(N5CCN(Cc6cnc7cc(CC)c(=O)[nH]c7c6)CC5)cn4)cn3)C3CCCCC3)c2)C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C63H80N12O11S/c1-7-43-32-53-54(68-58(43)77)30-42(34-65-53)37-71-26-28-72(29-27-71)49-20-22-52(66-35-49)60(79)70-87(82,83)51-36-67-75(40-51)25-23-64-61(80)57(44-14-10-9-11-15-44)69-59(78)46-17-12-16-45(31-46)47-18-13-24-73(38-47)56(76)41-74(62(81)86-63(3,4)5)39-48-19-21-50(84-6)33-55(48)85-8-2/h12,16-17,19-22,30-36,40,44,47,57H,7-11,13-15,18,23-29,37-39,41H2,1-6H3,(H,64,80)(H,68,77)(H,69,78)(H,70,79)/t47-,57-/m1/s1
• InChIKey: RJTLXKZNQMAHIY-SRRCDSIWSA-N
• XLogP: 6.56
• TPSA: 272.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1213.47
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3S)-3-[3-[[(1R)-1-cyclohexyl-2-[2-[4-[[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]sulfamoyl]pyrazol-1-yl]ethylamino]-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-[2-[4-[[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]sulfamoyl]pyrazol-1-yl]ethylamino]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2-ethoxy-4-methoxyphenyl)methyl]carbamate (CID 176580502) is tert-butyl N-[2-[(3S)-3-[3-[[(1R)-1-cyclohexyl-2-[2-[4-[[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]sulfamoyl]pyrazol-1-yl]ethylamino]-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-[2-[4-[[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]sulfamoyl]pyrazol-1-yl]ethylamino]-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-[2-[4-[[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]sulfamoyl]pyrazol-1-yl]ethylamino]-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)NCCn3cc(S(=O)(=O)NC(=O)c4ccc(N5CCN(Cc6cnc7cc(CC)c(=O)[nH]c7c6)CC5)cn4)cn3)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-[2-[4-[[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]sulfamoyl]pyrazol-1-yl]ethylamino]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2-ethoxy-4-methoxyphenyl)methyl]carbamate?

The InChIKey is RJTLXKZNQMAHIY-SRRCDSIWSA-N. The full InChI is InChI=1S/C63H80N12O11S/c1-7-43-32-53-54(68-58(43)77)30-42(34-65-53)37-71-26-28-72(29-27-71)49-20-22-52(66-35-49)60(79)70-87(82,83)51-36-67-75(40-51)25-23-64-61(80)57(44-14-10-9-11-15-44)69-59(78)46-17-12-16-45(31-46)47-18-13-24-73(38-47)56(76)41-74(62(81)86-63(3,4)5)39-48-19-21-50(84-6)33-55(48)85-8-2/h12,16-17,19-22,30-36,40,44,47,57H,7-11,13-15,18,23-29,37-39,41H2,1-6H3,(H,64,80)(H,68,77)(H,69,78)(H,70,79)/t47-,57-/m1/s1.

What are the key properties of tert-butyl N-[2-[(3S)-3-[3-[[(1R)-1-cyclohexyl-2-[2-[4-[[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]sulfamoyl]pyrazol-1-yl]ethylamino]-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-[2-[4-[[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]sulfamoyl]pyrazol-1-yl]ethylamino]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2-ethoxy-4-methoxyphenyl)methyl]carbamate has a molecular weight of 1213.47 g/mol, XLogP of 6.56, 22 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[(3S)-3-[3-[[(1R)-1-cyclohexyl-2-[2-[4-[[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]sulfamoyl]pyrazol-1-yl]ethylamino]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2-ethoxy-4-methoxyphenyl)methyl]carbamate is sourced from PubChem (CID 176580502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).