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

C57H77F2N9O12S — CID 155595851

IUPACtert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-[2-[methyl-[2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethyl]indole-2-carbonyl]piperazin-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)N(C)CCOCCOCCOCCOc2cc(CN3CCC(Oc4ccnc5ccsc45)CC3)on2)CC1)C1CCCCC1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C57H77F2N9O12S/c1-38(64(6)56(73)79-57(2,3)4)53(70)61-51(39-10-8-7-9-11-39)55(72)67-21-19-66(20-22-67)54(71)47-33-40-32-43(58)44(59)35-46(40)68(47)37-50(69)63(5)23-24-74-25-26-75-27-28-76-29-30-77-49-34-42(80-62-49)36-65-17-13-41(14-18-65)78-48-12-16-60-45-15-31-81-52(45)48/h12,15-16,31-35,38-39,41,51H,7-11,13-14,17-30,36-37H2,1-6H3,(H,61,70)/t38-,51-/m0/s1
InChIKeyJUOIIWYPHDQDPF-HGWGJBHZSA-N
MW1150.36 g/mol
LogP6.75
Rot. Bonds25

About tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-[2-[methyl-[2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethyl]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-[methyl-[2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 155595851) has the molecular formula C57H77F2N9O12S and a molecular weight of 1150.36 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-[2-[methyl-[2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-[2-[methyl-[2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID155595851
Molecular FormulaC57H77F2N9O12S
Molecular Weight1150.36 g/mol
Exact Mass1149.54
IUPAC Nametert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-[2-[methyl-[2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethyl]indole-2-carbonyl]piperazin-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)N(C)CCOCCOCCOCCOc2cc(CN3CCC(Oc4ccnc5ccsc45)CC3)on2)CC1)C1CCCCC1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C57H77F2N9O12S/c1-38(64(6)56(73)79-57(2,3)4)53(70)61-51(39-10-8-7-9-11-39)55(72)67-21-19-66(20-22-67)54(71)47-33-40-32-43(58)44(59)35-46(40)68(47)37-50(69)63(5)23-24-74-25-26-75-27-28-76-29-30-77-49-34-42(80-62-49)36-65-17-13-41(14-18-65)78-48-12-16-60-45-15-31-81-52(45)48/h12,15-16,31-35,38-39,41,51H,7-11,13-14,17-30,36-37H2,1-6H3,(H,61,70)/t38-,51-/m0/s1
InChIKeyJUOIIWYPHDQDPF-HGWGJBHZSA-N
XLogP6.75
TPSA212.81 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds25
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001150.36
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-[2-[methyl-[2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethyl]indole-2-carbonyl]piperazin-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-[4-[5,6-difluoro-1-[2-[methyl-[2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethyl]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-[methyl-[2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 155595851) is tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-[2-[methyl-[2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethyl]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-[methyl-[2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethyl]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-[methyl-[2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethyl]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)N(C)CCOCCOCCOCCOc2cc(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-[methyl-[2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is JUOIIWYPHDQDPF-HGWGJBHZSA-N. The full InChI is InChI=1S/C57H77F2N9O12S/c1-38(64(6)56(73)79-57(2,3)4)53(70)61-51(39-10-8-7-9-11-39)55(72)67-21-19-66(20-22-67)54(71)47-33-40-32-43(58)44(59)35-46(40)68(47)37-50(69)63(5)23-24-74-25-26-75-27-28-76-29-30-77-49-34-42(80-62-49)36-65-17-13-41(14-18-65)78-48-12-16-60-45-15-31-81-52(45)48/h12,15-16,31-35,38-39,41,51H,7-11,13-14,17-30,36-37H2,1-6H3,(H,61,70)/t38-,51-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-[2-[methyl-[2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethyl]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-[methyl-[2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 1150.36 g/mol, XLogP of 6.75, 25 rotatable bonds, 1 hydrogen bond donors, and 17 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-[methyl-[2-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-2-oxoethyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 155595851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).