methyl (5S,8S,16E)-8-cyclohexyl-19-methoxy-7-oxo-23-phenyl-2-oxa-6,9,22-triazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxylate;2,2,2-trifluoroacetic acid

C40H48F3N3O7 — CID 173069475

IUPACmethyl (5S,8S,16E)-8-cyclohexyl-19-methoxy-7-oxo-23-phenyl-2-oxa-6,9,22-triazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@@H]1CC2CN1C(=O)[C@H](C1CCCCC1)NCCCCCC/C=C\c1cc3c(cc(-c4ccccc4)nc3cc1OC)O2.O=C(O)C(F)(F)F
InChIInChI=1S/C38H47N3O5.C2HF3O2/c1-44-34-24-32-30-21-28(34)19-9-5-3-4-6-14-20-39-36(27-17-12-8-13-18-27)37(42)41-25-29(22-33(41)38(43)45-2)46-35(30)23-31(40-32)26-15-10-7-11-16-26;3-2(4,5)1(6)7/h7,9-11,15-16,19,21,23-24,27,29,33,36,39H,3-6,8,12-14,17-18,20,22,25H2,1-2H3;(H,6,7)/b19-9-;/t29?,33-,36-;/m0./s1
InChIKeyPZQMBPQYCJOKQE-FYRZXPTJSA-N
MW739.83 g/mol
LogP7.58
Rot. Bonds4

About methyl (5S,8S,16E)-8-cyclohexyl-19-methoxy-7-oxo-23-phenyl-2-oxa-6,9,22-triazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxylate;2,2,2-trifluoroacetic acid

methyl (5S,8S,16E)-8-cyclohexyl-19-methoxy-7-oxo-23-phenyl-2-oxa-6,9,22-triazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 173069475) has the molecular formula C40H48F3N3O7 and a molecular weight of 739.83 g/mol. Its IUPAC name is methyl (5S,8S,16E)-8-cyclohexyl-19-methoxy-7-oxo-23-phenyl-2-oxa-6,9,22-triazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl (5S,8S,16E)-8-cyclohexyl-19-methoxy-7-oxo-23-phenyl-2-oxa-6,9,22-triazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID173069475
Molecular FormulaC40H48F3N3O7
Molecular Weight739.83 g/mol
Exact Mass739.34
IUPAC Namemethyl (5S,8S,16E)-8-cyclohexyl-19-methoxy-7-oxo-23-phenyl-2-oxa-6,9,22-triazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@@H]1CC2CN1C(=O)[C@H](C1CCCCC1)NCCCCCC/C=C\c1cc3c(cc(-c4ccccc4)nc3cc1OC)O2.O=C(O)C(F)(F)F
InChIInChI=1S/C38H47N3O5.C2HF3O2/c1-44-34-24-32-30-21-28(34)19-9-5-3-4-6-14-20-39-36(27-17-12-8-13-18-27)37(42)41-25-29(22-33(41)38(43)45-2)46-35(30)23-31(40-32)26-15-10-7-11-16-26;3-2(4,5)1(6)7/h7,9-11,15-16,19,21,23-24,27,29,33,36,39H,3-6,8,12-14,17-18,20,22,25H2,1-2H3;(H,6,7)/b19-9-;/t29?,33-,36-;/m0./s1
InChIKeyPZQMBPQYCJOKQE-FYRZXPTJSA-N
XLogP7.58
TPSA127.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.83
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (5S,8S,16E)-8-cyclohexyl-19-methoxy-7-oxo-23-phenyl-2-oxa-6,9,22-triazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxylate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3R,5R,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-7-oxo-22-phenyl-2-oxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide
CID 91379582
(3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide
CID 90980375
(3R,5S,8S,16Z)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-methoxy-13-methyl-7,10-dioxo-23-phenyl-2,11-dioxa-6,9,22-triazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxamide
CID 42621735
(3R,5S,8S,16E)-8-cyclohexyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-methoxy-14,14-dimethyl-7-oxo-23-phenyl-2-oxa-11-thia-6,9,22,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,16,18(26),19,21(25),22-octaene-5-carboxamide
CID 135977691
(1R,2S)-1-[[(3S,5S,8S)-8-butyl-18-methoxy-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 91127952
(3R,5S,8S,12S,16R,18E)-8-cyclopentyl-25-ethoxy-21-methoxy-7,10-dioxo-2,11-dioxa-6,9,24-triazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-5-carboxamide
CID 70303965
(3R,6S,11Z,18S,26E)-N-cyclopropylsulfonyl-29-methoxy-23,23-dimethyl-7,20,37-trioxo-33-phenyl-2,21-dioxa-5,8,19,32-tetrazapentacyclo[26.6.2.13,6.15,18.031,35]octatriaconta-1(34),11,26,28(36),29,31(35),32-heptaene-9-carboxamide
CID 70307875
(3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-11-methyl-7,10-dioxo-22-phenyl-8-propan-2-yl-2-oxa-6,9,11,21-tetrazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide
CID 90961311
(3R,6S,9R,11R,12Z,19R,28E)-N-cyclopropylsulfonyl-31-methoxy-7,21,39-trioxo-35-phenyl-2-oxa-5,34-diazahexacyclo[28.6.2.13,6.15,19.09,11.033,37]tetraconta-1(36),12,28,30(38),31,33(37),34-heptaene-9-carboxamide
CID 59571224
(3R,6S,9R,11R,12Z,19S,24S,27Z)-N-cyclopropylsulfonyl-30-methoxy-24-methyl-7,21,38-trioxo-34-phenyl-2,22-dioxa-5,8,20,33-tetrazahexacyclo[27.6.2.13,6.15,19.09,11.032,36]nonatriaconta-1(35),12,27,29(37),30,32(36),33-heptaene-9-carboxamide
CID 25196199
(3R,6S,9R,11R,12Z,19R,27E)-N-cyclopropylsulfonyl-30-methoxy-7,21,38-trioxo-34-phenyl-2,22-dioxa-5,33-diazahexacyclo[27.6.2.13,6.15,19.09,11.032,36]nonatriaconta-1(35),12,27,29(37),30,32(36),33-heptaene-9-carboxamide
CID 59571242
(3R,6S,9R,11S,12Z,19R,27E)-N-cyclopropylsulfonyl-30-methoxy-7,21,38-trioxo-34-phenyl-2,22-dioxa-5,33-diazahexacyclo[27.6.2.13,6.15,19.09,11.032,36]nonatriaconta-1(35),12,27,29(37),30,32(36),33-heptaene-9-carboxamide
CID 90948616

Frequently Asked Questions

What is the IUPAC name of methyl (5S,8S,16E)-8-cyclohexyl-19-methoxy-7-oxo-23-phenyl-2-oxa-6,9,22-triazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl (5S,8S,16E)-8-cyclohexyl-19-methoxy-7-oxo-23-phenyl-2-oxa-6,9,22-triazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxylate;2,2,2-trifluoroacetic acid (CID 173069475) is methyl (5S,8S,16E)-8-cyclohexyl-19-methoxy-7-oxo-23-phenyl-2-oxa-6,9,22-triazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl (5S,8S,16E)-8-cyclohexyl-19-methoxy-7-oxo-23-phenyl-2-oxa-6,9,22-triazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl (5S,8S,16E)-8-cyclohexyl-19-methoxy-7-oxo-23-phenyl-2-oxa-6,9,22-triazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)[C@@H]1CC2CN1C(=O)[C@H](C1CCCCC1)NCCCCCC/C=C\c1cc3c(cc(-c4ccccc4)nc3cc1OC)O2.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (5S,8S,16E)-8-cyclohexyl-19-methoxy-7-oxo-23-phenyl-2-oxa-6,9,22-triazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is PZQMBPQYCJOKQE-FYRZXPTJSA-N. The full InChI is InChI=1S/C38H47N3O5.C2HF3O2/c1-44-34-24-32-30-21-28(34)19-9-5-3-4-6-14-20-39-36(27-17-12-8-13-18-27)37(42)41-25-29(22-33(41)38(43)45-2)46-35(30)23-31(40-32)26-15-10-7-11-16-26;3-2(4,5)1(6)7/h7,9-11,15-16,19,21,23-24,27,29,33,36,39H,3-6,8,12-14,17-18,20,22,25H2,1-2H3;(H,6,7)/b19-9-;/t29?,33-,36-;/m0./s1.
What are the key properties of methyl (5S,8S,16E)-8-cyclohexyl-19-methoxy-7-oxo-23-phenyl-2-oxa-6,9,22-triazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxylate;2,2,2-trifluoroacetic acid?
methyl (5S,8S,16E)-8-cyclohexyl-19-methoxy-7-oxo-23-phenyl-2-oxa-6,9,22-triazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 739.83 g/mol, XLogP of 7.58, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,8S,16E)-8-cyclohexyl-19-methoxy-7-oxo-23-phenyl-2-oxa-6,9,22-triazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 173069475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).