tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(3S)-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]-3-methylpiperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C54H69F2N9O9S — CID 155595794

IUPACtert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(3S)-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]-3-methylpiperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESC[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)[C@@H](C)C1)C1CCCCC1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C54H69F2N9O9S/c1-33-29-62(52(69)48(35-11-8-7-9-12-35)58-50(67)34(2)60(6)53(70)73-54(3,4)5)22-23-63(33)51(68)44-26-36-25-40(55)41(56)28-43(36)65(44)31-47(66)64-19-10-13-37(64)32-71-46-27-39(74-59-46)30-61-20-15-38(16-21-61)72-45-14-18-57-42-17-24-75-49(42)45/h14,17-18,24-28,33-35,37-38,48H,7-13,15-16,19-23,29-32H2,1-6H3,(H,58,67)/t33-,34-,37-,48-/m0/s1
InChIKeyIEPKEQHOFPJISI-IYTQUIJTSA-N
MW1058.26 g/mol
LogP7.62
Rot. Bonds15

About tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(3S)-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]-3-methylpiperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(3S)-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]-3-methylpiperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 155595794) has the molecular formula C54H69F2N9O9S and a molecular weight of 1058.26 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(3S)-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]-3-methylpiperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(3S)-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]-3-methylpiperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID155595794
Molecular FormulaC54H69F2N9O9S
Molecular Weight1058.26 g/mol
Exact Mass1057.49
IUPAC Nametert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(3S)-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]-3-methylpiperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESC[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)[C@@H](C)C1)C1CCCCC1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C54H69F2N9O9S/c1-33-29-62(52(69)48(35-11-8-7-9-12-35)58-50(67)34(2)60(6)53(70)73-54(3,4)5)22-23-63(33)51(68)44-26-36-25-40(55)41(56)28-43(36)65(44)31-47(66)64-19-10-13-37(64)32-71-46-27-39(74-59-46)30-61-20-15-38(16-21-61)72-45-14-18-57-42-17-24-75-49(42)45/h14,17-18,24-28,33-35,37-38,48H,7-13,15-16,19-23,29-32H2,1-6H3,(H,58,67)/t33-,34-,37-,48-/m0/s1
InChIKeyIEPKEQHOFPJISI-IYTQUIJTSA-N
XLogP7.62
TPSA185.12 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001058.26
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(3S)-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]-3-methylpiperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(3S)-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]-3-methylpiperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(3S)-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]-3-methylpiperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 155595794) is tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(3S)-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]-3-methylpiperazin-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-[(3S)-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]-3-methylpiperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(3S)-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]-3-methylpiperazin-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)[C@@H](C)C1)C1CCCCC1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(3S)-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]-3-methylpiperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is IEPKEQHOFPJISI-IYTQUIJTSA-N. The full InChI is InChI=1S/C54H69F2N9O9S/c1-33-29-62(52(69)48(35-11-8-7-9-12-35)58-50(67)34(2)60(6)53(70)73-54(3,4)5)22-23-63(33)51(68)44-26-36-25-40(55)41(56)28-43(36)65(44)31-47(66)64-19-10-13-37(64)32-71-46-27-39(74-59-46)30-61-20-15-38(16-21-61)72-45-14-18-57-42-17-24-75-49(42)45/h14,17-18,24-28,33-35,37-38,48H,7-13,15-16,19-23,29-32H2,1-6H3,(H,58,67)/t33-,34-,37-,48-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(3S)-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]-3-methylpiperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(3S)-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]-3-methylpiperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 1058.26 g/mol, XLogP of 7.62, 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-[(3S)-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]-3-methylpiperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 155595794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).