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

C38H64F2N6O7 — CID 174019200

IUPACtert-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
SMILESCCC(=O)OC1C(O)COC2CCC(C)C(F)C2C2NC3C(CC2F)C(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)NC(=O)N3C2C1CCNC2C(C)C
InChIInChI=1S/C38H64F2N6O7/c1-9-27(48)52-33-22-12-13-41-30(19(2)3)32(22)46-35-23(16-24(39)31(42-35)28-26(51-18-25(33)47)11-10-20(4)29(28)40)34(43-36(46)49)45-15-14-44(17-21(45)5)37(50)53-38(6,7)8/h19-26,28-35,41-42,47H,9-18H2,1-8H3,(H,43,49)/t20?,21-,22?,23?,24?,25?,26?,28?,29?,30?,31?,32?,33?,34?,35?/m0/s1
InChIKeyLLPITIPTJFYGKT-RJBHCPIRSA-N
MW754.96 g/mol
LogP3.39
Rot. Bonds4

About 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

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 (PubChem CID 174019200) has the molecular formula C38H64F2N6O7 and a molecular weight of 754.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID174019200
Molecular FormulaC38H64F2N6O7
Molecular Weight754.96 g/mol
Exact Mass754.48
IUPAC Nametert-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
SMILESCCC(=O)OC1C(O)COC2CCC(C)C(F)C2C2NC3C(CC2F)C(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)NC(=O)N3C2C1CCNC2C(C)C
InChIInChI=1S/C38H64F2N6O7/c1-9-27(48)52-33-22-12-13-41-30(19(2)3)32(22)46-35-23(16-24(39)31(42-35)28-26(51-18-25(33)47)11-10-20(4)29(28)40)34(43-36(46)49)45-15-14-44(17-21(45)5)37(50)53-38(6,7)8/h19-26,28-35,41-42,47H,9-18H2,1-8H3,(H,43,49)/t20?,21-,22?,23?,24?,25?,26?,28?,29?,30?,31?,32?,33?,34?,35?/m0/s1
InChIKeyLLPITIPTJFYGKT-RJBHCPIRSA-N
XLogP3.39
TPSA144.94 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500754.96
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 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 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-[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
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
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
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
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
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
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
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,4R)-4-fluoro-3-hydroxypiperidine-1-carboxylate
CID 67086934

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)OC1C(O)COC2CCC(C)C(F)C2C2NC3C(CC2F)C(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)NC(=O)N3C2C1CCNC2C(C)C.
What is the InChIKey of 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?
The InChIKey is LLPITIPTJFYGKT-RJBHCPIRSA-N. The full InChI is InChI=1S/C38H64F2N6O7/c1-9-27(48)52-33-22-12-13-41-30(19(2)3)32(22)46-35-23(16-24(39)31(42-35)28-26(51-18-25(33)47)11-10-20(4)29(28)40)34(43-36(46)49)45-15-14-44(17-21(45)5)37(50)53-38(6,7)8/h19-26,28-35,41-42,47H,9-18H2,1-8H3,(H,43,49)/t20?,21-,22?,23?,24?,25?,26?,28?,29?,30?,31?,32?,33?,34?,35?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 754.96 g/mol, XLogP of 3.39, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174019200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).