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

C24H35N3O6 — CID 86641017

IUPACmethyl (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
SMILESCOC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCc1cccc(n1)CO2
InChIInChI=1S/C24H35N3O6/c1-24(2,3)20-21(28)27-14-18(13-19(27)22(29)31-4)33-15-17-11-8-10-16(25-17)9-6-5-7-12-32-23(30)26-20/h8,10-11,18-20H,5-7,9,12-15H2,1-4H3,(H,26,30)/t18-,19+,20-/m1/s1
InChIKeyAUVOZFAJZZHNIJ-HSALFYBXSA-N
MW461.56 g/mol
LogP2.61
Rot. Bonds1

About 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

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 (PubChem CID 86641017) has the molecular formula C24H35N3O6 and a molecular weight of 461.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID86641017
Molecular FormulaC24H35N3O6
Molecular Weight461.56 g/mol
Exact Mass461.25
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCc1cccc(n1)CO2
InChIInChI=1S/C24H35N3O6/c1-24(2,3)20-21(28)27-14-18(13-19(27)22(29)31-4)33-15-17-11-8-10-16(25-17)9-6-5-7-12-32-23(30)26-20/h8,10-11,18-20H,5-7,9,12-15H2,1-4H3,(H,26,30)/t18-,19+,20-/m1/s1
InChIKeyAUVOZFAJZZHNIJ-HSALFYBXSA-N
XLogP2.61
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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 (1R,23S)-23-tert-butyl-3,21,24-trioxo-2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylate
CID 90295703
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
methyl (8S,11S)-11-tert-butyl-4,10,13-trioxo-5,14,22-trioxa-3,9,12-triazatetracyclo[21.3.1.13,26.16,9]nonacosa-1(26),23(27),24-triene-8-carboxylate
CID 71499043
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
(1S,19S,22S)-19-tert-butyl-17,20-dioxo-2,16-dioxa-4,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6-triene-22-carboxylic acid
CID 90992257
methyl (1R,16S,19S)-14,17-dioxo-16-propan-2-yl-2,13-dioxa-5,6,7,15,18-pentazatricyclo[16.2.1.14,7]docosa-4(22),5-diene-19-carboxylate
CID 59287117
methyl (1R,22S)-22-tert-butyl-3,20,23-trioxospiro[2,12,19-trioxa-4,21,24-triazatetracyclo[22.2.1.14,7.06,11]octacosa-6,8,10-triene-17,1'-cyclopropane]-25-carboxylate
CID 90295677
methyl (1R,23S)-23-tert-butyl-18,18-dimethyl-3,21,24-trioxo-2,13,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylate
CID 90295682
(1R,25S)-25-tert-butyl-3,23,26-trioxo-2,12,22-trioxa-4,24,27-triazatetracyclo[25.2.1.14,7.06,11]hentriaconta-6,8,10-triene-28-carboxylic acid
CID 90295740
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
methyl (1R,14E,23S)-23-tert-butyl-10-methoxy-3,21,24-trioxo-2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-26-carboxylate
CID 90295685

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCc1cccc(n1)CO2.
What is the InChIKey of 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?
The InChIKey is AUVOZFAJZZHNIJ-HSALFYBXSA-N. The full InChI is InChI=1S/C24H35N3O6/c1-24(2,3)20-21(28)27-14-18(13-19(27)22(29)31-4)33-15-17-11-8-10-16(25-17)9-6-5-7-12-32-23(30)26-20/h8,10-11,18-20H,5-7,9,12-15H2,1-4H3,(H,26,30)/t18-,19+,20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 461.56 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 86641017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).