tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-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

C53H67F2N9O9S — CID 155595805

About tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-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-cyclohexyl-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 155595805) has the molecular formula C53H67F2N9O9S and a molecular weight of 1044.24 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-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-cyclohexyl-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: 155595805
• Molecular Formula: C53H67F2N9O9S
• Molecular Weight: 1044.24 g/mol
• Exact Mass: 1043.48
• IUPAC Name: tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-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)C1CCCCC1)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C53H67F2N9O9S/c1-33(59(5)52(69)72-53(2,3)4)49(66)57-47(34-10-7-6-8-11-34)51(68)62-23-21-61(22-24-62)50(67)43-27-35-26-39(54)40(55)29-42(35)64(43)31-46(65)63-18-9-12-36(63)32-70-45-28-38(73-58-45)30-60-19-14-37(15-20-60)71-44-13-17-56-41-16-25-74-48(41)44/h13,16-17,25-29,33-34,36-37,47H,6-12,14-15,18-24,30-32H2,1-5H3,(H,57,66)/t33-,36-,47-/m0/s1
• InChIKey: SEOCEGVHNDZSBN-GRWSNYSESA-N
• XLogP: 7.24
• TPSA: 185.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1044.24
LogP ≤ 5	7.24
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-cyclohexyl-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-cyclohexyl-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 155595805) is tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-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-cyclohexyl-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-cyclohexyl-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)C1CCCCC1)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-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 SEOCEGVHNDZSBN-GRWSNYSESA-N. The full InChI is InChI=1S/C53H67F2N9O9S/c1-33(59(5)52(69)72-53(2,3)4)49(66)57-47(34-10-7-6-8-11-34)51(68)62-23-21-61(22-24-62)50(67)43-27-35-26-39(54)40(55)29-42(35)64(43)31-46(65)63-18-9-12-36(63)32-70-45-28-38(73-58-45)30-60-19-14-37(15-20-60)71-44-13-17-56-41-16-25-74-48(41)44/h13,16-17,25-29,33-34,36-37,47H,6-12,14-15,18-24,30-32H2,1-5H3,(H,57,66)/t33-,36-,47-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-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-cyclohexyl-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 1044.24 g/mol, XLogP of 7.24, 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-cyclohexyl-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 155595805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).