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

C55H73F2N9O11S — CID 155595864

IUPACtert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-methyl-3-[methyl-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethyl]carbamoyl]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)c2c(C(=O)N(C)CCOCCOCCOc3cc(CN4CCC(Oc5ccnc6ccsc56)CC4)on3)c3cc(F)c(F)cc3n2C)CC1)C1CCCCC1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C55H73F2N9O11S/c1-35(62(6)54(71)76-55(2,3)4)50(67)59-47(36-11-9-8-10-12-36)52(69)65-20-22-66(23-21-65)53(70)48-46(39-32-40(56)41(57)33-43(39)63(48)7)51(68)61(5)24-25-72-26-27-73-28-29-74-45-31-38(77-60-45)34-64-18-14-37(15-19-64)75-44-13-17-58-42-16-30-78-49(42)44/h13,16-17,30-33,35-37,47H,8-12,14-15,18-29,34H2,1-7H3,(H,59,67)/t35-,47-/m0/s1
InChIKeyYJRKFRDURLEAEW-XEWCOGJJSA-N
MW1106.30 g/mol
LogP6.89
Rot. Bonds21

About tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-methyl-3-[methyl-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethyl]carbamoyl]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-methyl-3-[methyl-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethyl]carbamoyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 155595864) has the molecular formula C55H73F2N9O11S and a molecular weight of 1106.30 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-methyl-3-[methyl-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethyl]carbamoyl]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-methyl-3-[methyl-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethyl]carbamoyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID155595864
Molecular FormulaC55H73F2N9O11S
Molecular Weight1106.30 g/mol
Exact Mass1105.51
IUPAC Nametert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-methyl-3-[methyl-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethyl]carbamoyl]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)c2c(C(=O)N(C)CCOCCOCCOc3cc(CN4CCC(Oc5ccnc6ccsc56)CC4)on3)c3cc(F)c(F)cc3n2C)CC1)C1CCCCC1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C55H73F2N9O11S/c1-35(62(6)54(71)76-55(2,3)4)50(67)59-47(36-11-9-8-10-12-36)52(69)65-20-22-66(23-21-65)53(70)48-46(39-32-40(56)41(57)33-43(39)63(48)7)51(68)61(5)24-25-72-26-27-73-28-29-74-45-31-38(77-60-45)34-64-18-14-37(15-19-64)75-44-13-17-58-42-16-30-78-49(42)44/h13,16-17,30-33,35-37,47H,8-12,14-15,18-29,34H2,1-7H3,(H,59,67)/t35-,47-/m0/s1
InChIKeyYJRKFRDURLEAEW-XEWCOGJJSA-N
XLogP6.89
TPSA203.58 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001106.30
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

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-methyl-3-[methyl-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethyl]carbamoyl]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-methyl-3-[methyl-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethyl]carbamoyl]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-methyl-3-[methyl-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethyl]carbamoyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 155595864) is tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-methyl-3-[methyl-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethyl]carbamoyl]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-methyl-3-[methyl-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethyl]carbamoyl]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-methyl-3-[methyl-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethyl]carbamoyl]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)c2c(C(=O)N(C)CCOCCOCCOc3cc(CN4CCC(Oc5ccnc6ccsc56)CC4)on3)c3cc(F)c(F)cc3n2C)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-methyl-3-[methyl-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethyl]carbamoyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is YJRKFRDURLEAEW-XEWCOGJJSA-N. The full InChI is InChI=1S/C55H73F2N9O11S/c1-35(62(6)54(71)76-55(2,3)4)50(67)59-47(36-11-9-8-10-12-36)52(69)65-20-22-66(23-21-65)53(70)48-46(39-32-40(56)41(57)33-43(39)63(48)7)51(68)61(5)24-25-72-26-27-73-28-29-74-45-31-38(77-60-45)34-64-18-14-37(15-19-64)75-44-13-17-58-42-16-30-78-49(42)44/h13,16-17,30-33,35-37,47H,8-12,14-15,18-29,34H2,1-7H3,(H,59,67)/t35-,47-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-methyl-3-[methyl-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethyl]carbamoyl]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-methyl-3-[methyl-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethyl]carbamoyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 1106.30 g/mol, XLogP of 6.89, 21 rotatable bonds, 1 hydrogen bond donors, and 16 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-methyl-3-[methyl-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethyl]carbamoyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 155595864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).