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

C27H38N2O6 — CID 70899614

IUPACmethyl (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
SMILESCOC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCC/C=C/c1ccccc1CO2
InChIInChI=1S/C27H38N2O6/c1-27(2,3)23-24(30)29-17-21(16-22(29)25(31)33-4)35-18-20-14-10-9-13-19(20)12-8-6-5-7-11-15-34-26(32)28-23/h8-10,12-14,21-23H,5-7,11,15-18H2,1-4H3,(H,28,32)/b12-8+/t21-,22+,23-/m1/s1
InChIKeyAQANYINNEUTFIR-XZKZSNGLSA-N
MW486.61 g/mol
LogP4.07
Rot. Bonds1

About 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

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 (PubChem CID 70899614) has the molecular formula C27H38N2O6 and a molecular weight of 486.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID70899614
Molecular FormulaC27H38N2O6
Molecular Weight486.61 g/mol
Exact Mass486.27
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCC/C=C/c1ccccc1CO2
InChIInChI=1S/C27H38N2O6/c1-27(2,3)23-24(30)29-17-21(16-22(29)25(31)33-4)35-18-20-14-10-9-13-19(20)12-8-6-5-7-11-15-34-26(32)28-23/h8-10,12-14,21-23H,5-7,11,15-18H2,1-4H3,(H,28,32)/b12-8+/t21-,22+,23-/m1/s1
InChIKeyAQANYINNEUTFIR-XZKZSNGLSA-N
XLogP4.07
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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 (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
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 (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
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 (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 (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
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
(1R,22S,25S)-22-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-3,20,23-trioxo-19-oxa-2,21,24-triazatricyclo[22.2.1.06,11]heptacosa-6,8,10,12-tetraene-25-carboxamide
CID 68587239
(1R,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20,23-dioxo-2,19-dioxa-21,24-diazatricyclo[22.2.1.06,11]heptacosa-6,8,10,12-tetraen-4-yne-25-carboxamide
CID 90717619
(1R,12Z,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,20,23-trioxo-19-oxa-2,21,24-triazatricyclo[22.2.1.06,11]heptacosa-6,8,10,12-tetraene-25-carboxamide
CID 140548723
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCC/C=C/c1ccccc1CO2.
What is the InChIKey of 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?
The InChIKey is AQANYINNEUTFIR-XZKZSNGLSA-N. The full InChI is InChI=1S/C27H38N2O6/c1-27(2,3)23-24(30)29-17-21(16-22(29)25(31)33-4)35-18-20-14-10-9-13-19(20)12-8-6-5-7-11-15-34-26(32)28-23/h8-10,12-14,21-23H,5-7,11,15-18H2,1-4H3,(H,28,32)/b12-8+/t21-,22+,23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 486.61 g/mol, XLogP of 4.07, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70899614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).