tert-butyl N-[(2S)-1-[[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-[5,6-difluoro-1-[2-oxo-2-[(2S)-2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxymethyl]pyrrolidin-1-yl]ethyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C53H65F4N9O9S — CID 155595789

About tert-butyl N-[(2S)-1-[[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-[5,6-difluoro-1-[2-oxo-2-[(2S)-2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxymethyl]pyrrolidin-1-yl]ethyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-[5,6-difluoro-1-[2-oxo-2-[(2S)-2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxymethyl]pyrrolidin-1-yl]ethyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 155595789) has the molecular formula C53H65F4N9O9S and a molecular weight of 1080.22 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-[5,6-difluoro-1-[2-oxo-2-[(2S)-2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxymethyl]pyrrolidin-1-yl]ethyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-[5,6-difluoro-1-[2-oxo-2-[(2S)-2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxymethyl]pyrrolidin-1-yl]ethyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 155595789
• Molecular Formula: C53H65F4N9O9S
• Molecular Weight: 1080.22 g/mol
• Exact Mass: 1079.46
• IUPAC Name: tert-butyl N-[(2S)-1-[[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-[5,6-difluoro-1-[2-oxo-2-[(2S)-2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxymethyl]pyrrolidin-1-yl]ethyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: C[C@@H](C(=O)N[C@H](C(=O)N1CCN(C(=O)c2cc3cc(F)c(F)cc3n2CC(=O)N2CCC[C@H]2COc2cc(CN3CCC(Oc4ccnc5ccsc45)CC3)on2)CC1)C1CCC(F)(F)CC1)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C53H65F4N9O9S/c1-32(61(5)51(71)74-52(2,3)4)48(68)59-46(33-8-14-53(56,57)15-9-33)50(70)64-22-20-63(21-23-64)49(69)42-26-34-25-38(54)39(55)28-41(34)66(42)30-45(67)65-17-6-7-35(65)31-72-44-27-37(75-60-44)29-62-18-11-36(12-19-62)73-43-10-16-58-40-13-24-76-47(40)43/h10,13,16,24-28,32-33,35-36,46H,6-9,11-12,14-15,17-23,29-31H2,1-5H3,(H,59,68)/t32-,35-,46-/m0/s1
• InChIKey: PWYCGXYWTDHZHA-QOGQIIHSSA-N
• XLogP: 7.48
• TPSA: 185.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1080.22
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-[5,6-difluoro-1-[2-oxo-2-[(2S)-2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxymethyl]pyrrolidin-1-yl]ethyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-[5,6-difluoro-1-[2-oxo-2-[(2S)-2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxymethyl]pyrrolidin-1-yl]ethyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 155595789) is tert-butyl N-[(2S)-1-[[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-[5,6-difluoro-1-[2-oxo-2-[(2S)-2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxymethyl]pyrrolidin-1-yl]ethyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-[5,6-difluoro-1-[2-oxo-2-[(2S)-2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxymethyl]pyrrolidin-1-yl]ethyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-[5,6-difluoro-1-[2-oxo-2-[(2S)-2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxymethyl]pyrrolidin-1-yl]ethyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is C[C@@H](C(=O)N[C@H](C(=O)N1CCN(C(=O)c2cc3cc(F)c(F)cc3n2CC(=O)N2CCC[C@H]2COc2cc(CN3CCC(Oc4ccnc5ccsc45)CC3)on2)CC1)C1CCC(F)(F)CC1)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-[5,6-difluoro-1-[2-oxo-2-[(2S)-2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxymethyl]pyrrolidin-1-yl]ethyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is PWYCGXYWTDHZHA-QOGQIIHSSA-N. The full InChI is InChI=1S/C53H65F4N9O9S/c1-32(61(5)51(71)74-52(2,3)4)48(68)59-46(33-8-14-53(56,57)15-9-33)50(70)64-22-20-63(21-23-64)49(69)42-26-34-25-38(54)39(55)28-41(34)66(42)30-45(67)65-17-6-7-35(65)31-72-44-27-37(75-60-44)29-62-18-11-36(12-19-62)73-43-10-16-58-40-13-24-76-47(40)43/h10,13,16,24-28,32-33,35-36,46H,6-9,11-12,14-15,17-23,29-31H2,1-5H3,(H,59,68)/t32-,35-,46-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-[5,6-difluoro-1-[2-oxo-2-[(2S)-2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxymethyl]pyrrolidin-1-yl]ethyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

tert-butyl N-[(2S)-1-[[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-[5,6-difluoro-1-[2-oxo-2-[(2S)-2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxymethyl]pyrrolidin-1-yl]ethyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 1080.22 g/mol, XLogP of 7.48, 15 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-[5,6-difluoro-1-[2-oxo-2-[(2S)-2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxymethyl]pyrrolidin-1-yl]ethyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 155595789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).