methyl (9R,11S,14S,20Z)-14-tert-butyl-13-oxo-8-oxa-12,15-diazatetracyclo[20.3.1.12,6.19,12]octacosa-1(25),2,4,6(28),20,22(26),23-heptaene-11-carboxylate

C31H40N2O4 — CID 140544717

IUPACmethyl (9R,11S,14S,20Z)-14-tert-butyl-13-oxo-8-oxa-12,15-diazatetracyclo[20.3.1.12,6.19,12]octacosa-1(25),2,4,6(28),20,22(26),23-heptaene-11-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NCCCC/C=C\c1cccc(c1)-c1cccc(c1)CO2
InChIInChI=1S/C31H40N2O4/c1-31(2,3)28-29(34)33-20-26(19-27(33)30(35)36-4)37-21-23-13-10-15-25(18-23)24-14-9-12-22(17-24)11-7-5-6-8-16-32-28/h7,9-15,17-18,26-28,32H,5-6,8,16,19-21H2,1-4H3/b11-7-/t26-,27+,28-/m1/s1
InChIKeyLJKHPOLCNCBEHJ-HEUBXGDYSA-N
MW504.67 g/mol
LogP5.21
Rot. Bonds1

About methyl (9R,11S,14S,20Z)-14-tert-butyl-13-oxo-8-oxa-12,15-diazatetracyclo[20.3.1.12,6.19,12]octacosa-1(25),2,4,6(28),20,22(26),23-heptaene-11-carboxylate

methyl (9R,11S,14S,20Z)-14-tert-butyl-13-oxo-8-oxa-12,15-diazatetracyclo[20.3.1.12,6.19,12]octacosa-1(25),2,4,6(28),20,22(26),23-heptaene-11-carboxylate (PubChem CID 140544717) has the molecular formula C31H40N2O4 and a molecular weight of 504.67 g/mol. Its IUPAC name is methyl (9R,11S,14S,20Z)-14-tert-butyl-13-oxo-8-oxa-12,15-diazatetracyclo[20.3.1.12,6.19,12]octacosa-1(25),2,4,6(28),20,22(26),23-heptaene-11-carboxylate.

Molecular Properties

Compound Namemethyl (9R,11S,14S,20Z)-14-tert-butyl-13-oxo-8-oxa-12,15-diazatetracyclo[20.3.1.12,6.19,12]octacosa-1(25),2,4,6(28),20,22(26),23-heptaene-11-carboxylate
PubChem CID140544717
Molecular FormulaC31H40N2O4
Molecular Weight504.67 g/mol
Exact Mass504.30
IUPAC Namemethyl (9R,11S,14S,20Z)-14-tert-butyl-13-oxo-8-oxa-12,15-diazatetracyclo[20.3.1.12,6.19,12]octacosa-1(25),2,4,6(28),20,22(26),23-heptaene-11-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NCCCC/C=C\c1cccc(c1)-c1cccc(c1)CO2
InChIInChI=1S/C31H40N2O4/c1-31(2,3)28-29(34)33-20-26(19-27(33)30(35)36-4)37-21-23-13-10-15-25(18-23)24-14-9-12-22(17-24)11-7-5-6-8-16-32-28/h7,9-15,17-18,26-28,32H,5-6,8,16,19-21H2,1-4H3/b11-7-/t26-,27+,28-/m1/s1
InChIKeyLJKHPOLCNCBEHJ-HEUBXGDYSA-N
XLogP5.21
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.67
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (9R,11S,14S,20Z)-14-tert-butyl-13-oxo-8-oxa-12,15-diazatetracyclo[20.3.1.12,6.19,12]octacosa-1(25),2,4,6(28),20,22(26),23-heptaene-11-carboxylate with MolForge

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Related Compounds

(9R,11S,14S)-14-cyclohexyl-13-oxo-8-oxa-12,15-diazatetracyclo[20.3.1.12,6.19,12]octacosa-1(25),2,4,6(28),20,22(26),23-heptaene-11-carboxylic acid
CID 91325055
methyl (1R,10E,20S,23S)-20-tert-butyl-18,21-dioxo-2,17-dioxa-19,22-diazatricyclo[20.2.1.04,9]pentacosa-4,6,8,10-tetraene-23-carboxylate
CID 70899614
methyl (4R,6S,9S)-9-tert-butyl-8,11-dioxo-3,12-dioxa-7,10,22-triazatricyclo[16.3.1.14,7]tricosa-1(21),18(22),19-triene-6-carboxylate
CID 86641017
(4R,6S,9S,16E)-9-tert-butyl-N-[(1S,2S)-1-cyclopropylsulfonyl-2-ethenylcyclopropyl]-12-methyl-8,11-dioxo-3-oxa-7,10,12-triazatricyclo[16.3.1.14,7]tricosa-1(22),16,18,20-tetraene-6-carboxamide
CID 89078791
methyl (13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,24,26(30),27-nonaene-15-carboxylate
CID 90965739
methyl (3R,5S,8S,17E)-8-tert-butyl-7-oxo-2-oxa-11-thia-6,9,25,28-tetrazapentacyclo[17.6.2.13,6.110,13.022,26]nonacosa-1(25),10(28),12,17,19(27),20,22(26),23-octaene-5-carboxylate
CID 135926299
methyl (1R,12E,20S,23S)-20-tert-butyl-4-methyl-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatricyclo[20.2.1.06,11]pentacosa-6,8,10,12-tetraene-23-carboxylate
CID 45380171
methyl (1R,12E,22S,25S)-22-tert-butyl-17,17-dimethyl-3,20,23-trioxo-2,19-dioxa-4,21,24-triazatetracyclo[22.2.1.14,7.06,11]octacosa-6,8,10,12-tetraene-25-carboxylate
CID 143402851
(13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaene-15-carboxylic acid;methyl (13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaene-15-carboxylate
CID 159743295
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
(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylic acid;methyl (7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylate
CID 160810416
methyl (6R,11S)-11-tert-butyl-10,13-dioxo-3,5,14,22-tetraoxa-1,9,12-triazapentacyclo[25.2.1.16,9.02,4.023,28]hentriaconta-23,25,27-triene-8-carboxylate
CID 153139401

Frequently Asked Questions

What is the IUPAC name of methyl (9R,11S,14S,20Z)-14-tert-butyl-13-oxo-8-oxa-12,15-diazatetracyclo[20.3.1.12,6.19,12]octacosa-1(25),2,4,6(28),20,22(26),23-heptaene-11-carboxylate?
The IUPAC name of methyl (9R,11S,14S,20Z)-14-tert-butyl-13-oxo-8-oxa-12,15-diazatetracyclo[20.3.1.12,6.19,12]octacosa-1(25),2,4,6(28),20,22(26),23-heptaene-11-carboxylate (CID 140544717) is methyl (9R,11S,14S,20Z)-14-tert-butyl-13-oxo-8-oxa-12,15-diazatetracyclo[20.3.1.12,6.19,12]octacosa-1(25),2,4,6(28),20,22(26),23-heptaene-11-carboxylate.
What is the SMILES notation for methyl (9R,11S,14S,20Z)-14-tert-butyl-13-oxo-8-oxa-12,15-diazatetracyclo[20.3.1.12,6.19,12]octacosa-1(25),2,4,6(28),20,22(26),23-heptaene-11-carboxylate?
The canonical SMILES for methyl (9R,11S,14S,20Z)-14-tert-butyl-13-oxo-8-oxa-12,15-diazatetracyclo[20.3.1.12,6.19,12]octacosa-1(25),2,4,6(28),20,22(26),23-heptaene-11-carboxylate is COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NCCCC/C=C\c1cccc(c1)-c1cccc(c1)CO2.
What is the InChIKey of methyl (9R,11S,14S,20Z)-14-tert-butyl-13-oxo-8-oxa-12,15-diazatetracyclo[20.3.1.12,6.19,12]octacosa-1(25),2,4,6(28),20,22(26),23-heptaene-11-carboxylate?
The InChIKey is LJKHPOLCNCBEHJ-HEUBXGDYSA-N. The full InChI is InChI=1S/C31H40N2O4/c1-31(2,3)28-29(34)33-20-26(19-27(33)30(35)36-4)37-21-23-13-10-15-25(18-23)24-14-9-12-22(17-24)11-7-5-6-8-16-32-28/h7,9-15,17-18,26-28,32H,5-6,8,16,19-21H2,1-4H3/b11-7-/t26-,27+,28-/m1/s1.
What are the key properties of methyl (9R,11S,14S,20Z)-14-tert-butyl-13-oxo-8-oxa-12,15-diazatetracyclo[20.3.1.12,6.19,12]octacosa-1(25),2,4,6(28),20,22(26),23-heptaene-11-carboxylate?
methyl (9R,11S,14S,20Z)-14-tert-butyl-13-oxo-8-oxa-12,15-diazatetracyclo[20.3.1.12,6.19,12]octacosa-1(25),2,4,6(28),20,22(26),23-heptaene-11-carboxylate has a molecular weight of 504.67 g/mol, XLogP of 5.21, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9R,11S,14S,20Z)-14-tert-butyl-13-oxo-8-oxa-12,15-diazatetracyclo[20.3.1.12,6.19,12]octacosa-1(25),2,4,6(28),20,22(26),23-heptaene-11-carboxylate is sourced from PubChem (CID 140544717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).