tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[4-[5-fluoro-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

C53H68FN9O9S — CID 155595820

About tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[4-[5-fluoro-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-fluoro-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 155595820) has the molecular formula C53H68FN9O9S and a molecular weight of 1026.25 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[4-[5-fluoro-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-fluoro-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: 155595820
• Molecular Formula: C53H68FN9O9S
• Molecular Weight: 1026.25 g/mol
• Exact Mass: 1025.48
• IUPAC Name: tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[4-[5-fluoro-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)ccc3n2CC(=O)N2CCC[C@H]2COc2cc(CN3CCC(Oc4ccnc5ccsc45)CC3)on2)CC1)C1CCCCC1)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C53H68FN9O9S/c1-34(58(5)52(68)71-53(2,3)4)49(65)56-47(35-10-7-6-8-11-35)51(67)61-25-23-60(24-26-61)50(66)43-29-36-28-37(54)13-14-42(36)63(43)32-46(64)62-20-9-12-38(62)33-69-45-30-40(72-57-45)31-59-21-16-39(17-22-59)70-44-15-19-55-41-18-27-73-48(41)44/h13-15,18-19,27-30,34-35,38-39,47H,6-12,16-17,20-26,31-33H2,1-5H3,(H,56,65)/t34-,38-,47-/m0/s1
• InChIKey: RMRLTOGIIJEAFS-SUAVUEKHSA-N
• XLogP: 7.10
• TPSA: 185.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1026.25
LogP ≤ 5	7.10
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-fluoro-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-fluoro-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 155595820) is tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[4-[5-fluoro-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-fluoro-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-fluoro-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)ccc3n2CC(=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-fluoro-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 RMRLTOGIIJEAFS-SUAVUEKHSA-N. The full InChI is InChI=1S/C53H68FN9O9S/c1-34(58(5)52(68)71-53(2,3)4)49(65)56-47(35-10-7-6-8-11-35)51(67)61-25-23-60(24-26-61)50(66)43-29-36-28-37(54)13-14-42(36)63(43)32-46(64)62-20-9-12-38(62)33-69-45-30-40(72-57-45)31-59-21-16-39(17-22-59)70-44-15-19-55-41-18-27-73-48(41)44/h13-15,18-19,27-30,34-35,38-39,47H,6-12,16-17,20-26,31-33H2,1-5H3,(H,56,65)/t34-,38-,47-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[4-[5-fluoro-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-fluoro-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 1026.25 g/mol, XLogP of 7.10, 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-fluoro-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 155595820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).