tert-butyl (3S)-4-[8-(2,2-difluoroethoxy)-16,19-difluoro-9-hydroxy-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl]-3-methylpiperazine-1-carboxylate

C36H60F4N6O6 — CID 174019165

IUPACtert-butyl (3S)-4-[8-(2,2-difluoroethoxy)-16,19-difluoro-9-hydroxy-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl]-3-methylpiperazine-1-carboxylate
SMILESCC(C)C1NCCC2C(OCC(F)F)C(O)COC3CCCC(F)C3C3NC4C(CC3F)C(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)NC(=O)N4C21
InChIInChI=1S/C36H60F4N6O6/c1-18(2)28-30-20(10-11-41-28)31(51-17-26(39)40)24(47)16-50-25-9-7-8-22(37)27(25)29-23(38)14-21-32(43-34(48)46(30)33(21)42-29)45-13-12-44(15-19(45)3)35(49)52-36(4,5)6/h18-33,41-42,47H,7-17H2,1-6H3,(H,43,48)/t19-,20?,21?,22?,23?,24?,25?,27?,28?,29?,30?,31?,32?,33?/m0/s1
InChIKeyYWLWIRBKUZVQAT-DMILGRNYSA-N
MW748.90 g/mol
LogP3.47
Rot. Bonds5

About tert-butyl (3S)-4-[8-(2,2-difluoroethoxy)-16,19-difluoro-9-hydroxy-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[8-(2,2-difluoroethoxy)-16,19-difluoro-9-hydroxy-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 174019165) has the molecular formula C36H60F4N6O6 and a molecular weight of 748.90 g/mol. Its IUPAC name is tert-butyl (3S)-4-[8-(2,2-difluoroethoxy)-16,19-difluoro-9-hydroxy-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[8-(2,2-difluoroethoxy)-16,19-difluoro-9-hydroxy-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl]-3-methylpiperazine-1-carboxylate
PubChem CID174019165
Molecular FormulaC36H60F4N6O6
Molecular Weight748.90 g/mol
Exact Mass748.45
IUPAC Nametert-butyl (3S)-4-[8-(2,2-difluoroethoxy)-16,19-difluoro-9-hydroxy-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl]-3-methylpiperazine-1-carboxylate
SMILESCC(C)C1NCCC2C(OCC(F)F)C(O)COC3CCCC(F)C3C3NC4C(CC3F)C(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)NC(=O)N4C21
InChIInChI=1S/C36H60F4N6O6/c1-18(2)28-30-20(10-11-41-28)31(51-17-26(39)40)24(47)16-50-25-9-7-8-22(37)27(25)29-23(38)14-21-32(43-34(48)46(30)33(21)42-29)45-13-12-44(15-19(45)3)35(49)52-36(4,5)6/h18-33,41-42,47H,7-17H2,1-6H3,(H,43,48)/t19-,20?,21?,22?,23?,24?,25?,27?,28?,29?,30?,31?,32?,33?/m0/s1
InChIKeyYWLWIRBKUZVQAT-DMILGRNYSA-N
XLogP3.47
TPSA127.87 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500748.90
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze tert-butyl (3S)-4-[8-(2,2-difluoroethoxy)-16,19-difluoro-9-hydroxy-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl]-3-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S)-4-[16,19-difluoro-24-oxo-8,9-di(propanoyloxy)-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl]-3-methylpiperazine-1-carboxylate
CID 174019161
tert-butyl (3S)-4-(16,19-difluoro-9-hydroxy-15-methyl-24-oxo-8-propanoyloxy-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl)-3-methylpiperazine-1-carboxylate
CID 174019200
21-chloro-18-fluoro-24-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-13-oxa-8-thia-1,4,25,28-tetrazapentacyclo[18.6.2.02,7.014,19.023,27]octacosan-26-one
CID 165024630
18,21-difluoro-24-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-13-thia-1,4,8,25,28-pentazapentacyclo[18.6.2.02,7.014,19.023,27]octacosane-9,26-dione
CID 164972276
3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7-oxa-11,15,18,20,25-pentazapentacyclo[16.6.2.12,6.012,17.022,26]heptacosan-19-one
CID 174007576
22-[(3R,7S)-3,7-dimethyl-2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl]-16,19-difluoro-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one
CID 165030248
2-[4-(22-fluoro-17-oxo-14-propan-2-yl-9-oxa-2,3,4,13,16,18,23-heptazapentacyclo[14.6.2.12,5.010,15.020,24]pentacos-5(25)-en-19-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 165109337
19-[(2S,5R)-4-acetyl-2,5-dimethylpiperazin-1-yl]-22-fluoro-14-propan-2-yl-2,3,4,13,16,18,23-heptazapentacyclo[14.6.2.02,6.010,15.020,24]tetracos-5-en-17-one
CID 174007642
tert-butyl (3R)-3-methyl-4-(oxetan-3-yl)piperazine-1-carboxylate
CID 138550018
tert-butyl (3S)-3-methyl-4-(oxetan-3-yl)piperazine-1-carboxylate
CID 138543980
tert-butyl (3S)-3-methyl-4-piperidin-4-ylpiperazine-1-carboxylate
CID 86700515
tert-butyl (3R,4S)-4-fluoro-3-hydroxyazepane-1-carboxylate
CID 124556161

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[8-(2,2-difluoroethoxy)-16,19-difluoro-9-hydroxy-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[8-(2,2-difluoroethoxy)-16,19-difluoro-9-hydroxy-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl]-3-methylpiperazine-1-carboxylate (CID 174019165) is tert-butyl (3S)-4-[8-(2,2-difluoroethoxy)-16,19-difluoro-9-hydroxy-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[8-(2,2-difluoroethoxy)-16,19-difluoro-9-hydroxy-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[8-(2,2-difluoroethoxy)-16,19-difluoro-9-hydroxy-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl]-3-methylpiperazine-1-carboxylate is CC(C)C1NCCC2C(OCC(F)F)C(O)COC3CCCC(F)C3C3NC4C(CC3F)C(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)NC(=O)N4C21.
What is the InChIKey of tert-butyl (3S)-4-[8-(2,2-difluoroethoxy)-16,19-difluoro-9-hydroxy-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is YWLWIRBKUZVQAT-DMILGRNYSA-N. The full InChI is InChI=1S/C36H60F4N6O6/c1-18(2)28-30-20(10-11-41-28)31(51-17-26(39)40)24(47)16-50-25-9-7-8-22(37)27(25)29-23(38)14-21-32(43-34(48)46(30)33(21)42-29)45-13-12-44(15-19(45)3)35(49)52-36(4,5)6/h18-33,41-42,47H,7-17H2,1-6H3,(H,43,48)/t19-,20?,21?,22?,23?,24?,25?,27?,28?,29?,30?,31?,32?,33?/m0/s1.
What are the key properties of tert-butyl (3S)-4-[8-(2,2-difluoroethoxy)-16,19-difluoro-9-hydroxy-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[8-(2,2-difluoroethoxy)-16,19-difluoro-9-hydroxy-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 748.90 g/mol, XLogP of 3.47, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[8-(2,2-difluoroethoxy)-16,19-difluoro-9-hydroxy-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 174019165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).