methyl (7R,10S,13S)-13-methyl-10-(2-methylpropyl)-9,12-dioxo-2-oxa-11-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate

C24H33NO5 — CID 123493726

IUPACmethyl (7R,10S,13S)-13-methyl-10-(2-methylpropyl)-9,12-dioxo-2-oxa-11-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate
SMILESCOC(=O)[C@@H]1CC=CCOc2ccc(cc2)C[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)C1
InChIInChI=1S/C24H33NO5/c1-16(2)13-21-22(26)15-19(24(28)29-4)7-5-6-12-30-20-10-8-18(9-11-20)14-17(3)23(27)25-21/h5-6,8-11,16-17,19,21H,7,12-15H2,1-4H3,(H,25,27)/t17-,19+,21-/m0/s1
InChIKeyKXSBFIZWLZAVFB-DSKINZAPSA-N
MW415.53 g/mol
LogP3.48
Rot. Bonds3

About methyl (7R,10S,13S)-13-methyl-10-(2-methylpropyl)-9,12-dioxo-2-oxa-11-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate

methyl (7R,10S,13S)-13-methyl-10-(2-methylpropyl)-9,12-dioxo-2-oxa-11-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate (PubChem CID 123493726) has the molecular formula C24H33NO5 and a molecular weight of 415.53 g/mol. Its IUPAC name is methyl (7R,10S,13S)-13-methyl-10-(2-methylpropyl)-9,12-dioxo-2-oxa-11-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate.

Molecular Properties

Compound Namemethyl (7R,10S,13S)-13-methyl-10-(2-methylpropyl)-9,12-dioxo-2-oxa-11-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate
PubChem CID123493726
Molecular FormulaC24H33NO5
Molecular Weight415.53 g/mol
Exact Mass415.24
IUPAC Namemethyl (7R,10S,13S)-13-methyl-10-(2-methylpropyl)-9,12-dioxo-2-oxa-11-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate
SMILESCOC(=O)[C@@H]1CC=CCOc2ccc(cc2)C[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)C1
InChIInChI=1S/C24H33NO5/c1-16(2)13-21-22(26)15-19(24(28)29-4)7-5-6-12-30-20-10-8-18(9-11-20)14-17(3)23(27)25-21/h5-6,8-11,16-17,19,21H,7,12-15H2,1-4H3,(H,25,27)/t17-,19+,21-/m0/s1
InChIKeyKXSBFIZWLZAVFB-DSKINZAPSA-N
XLogP3.48
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (7R,10S,13S)-13-methyl-10-(2-methylpropyl)-9,12-dioxo-2-oxa-11-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate with MolForge

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Related Compounds

methyl (3S,9S,12S,16E)-3-methyl-6,9-bis(2-methylpropyl)-4,7,10-trioxo-1,14-dioxa-5,8-diazacyclooctadec-16-ene-12-carboxylate
CID 161437664
(4Z,7S,10S,13S)-13-amino-N-(cyclopenta-2,4-dien-1-ylmethyl)-10-(2-methylpropyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxamide
CID 132524120
methyl (4E,7S,10S,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-9,12-dioxo-10-propan-2-yl-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate
CID 66847119
methyl (4Z,7S,10S,13S)-13-acetamido-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate
CID 58780168
methyl (7R,10R,13S)-13-acetamido-10-[3-(diaminomethylideneamino)propyl]-9,12-dioxo-2-oxa-8-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate
CID 158829927
methyl (4Z,7S,10S,13S)-13-acetamido-10-[3-(diaminomethylideneamino)propyl]-9,12-dioxo-2-oxa-8-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate
CID 58560324
3-[(4Z,7S,10R,13S)-13-acetamido-7-methoxycarbonyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraen-10-yl]propyl-(diaminomethylidene)azanium
CID 135985680
benzyl 2-[(8R,11S,14R)-8-ethyl-11-(2-methylpropyl)-10,13-dioxo-2-oxa-12-azabicyclo[14.2.2]icosa-1(18),16,19-trien-14-yl]acetate
CID 58115108
amino-[4-[(4Z,7S,10S,13S)-13-(methoxycarbamoyl)-7-methoxycarbonyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraen-10-yl]butylimino]-methylazanium
CID 87833662
methyl (4Z,7S,10S,13S)-13-acetamido-10-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate
CID 58780194
methane;methyl (7S,10S,13S)-13-acetamido-10-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate
CID 159480080
CID 58115088
CID 58115088

Frequently Asked Questions

What is the IUPAC name of methyl (7R,10S,13S)-13-methyl-10-(2-methylpropyl)-9,12-dioxo-2-oxa-11-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate?
The IUPAC name of methyl (7R,10S,13S)-13-methyl-10-(2-methylpropyl)-9,12-dioxo-2-oxa-11-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate (CID 123493726) is methyl (7R,10S,13S)-13-methyl-10-(2-methylpropyl)-9,12-dioxo-2-oxa-11-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate.
What is the SMILES notation for methyl (7R,10S,13S)-13-methyl-10-(2-methylpropyl)-9,12-dioxo-2-oxa-11-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate?
The canonical SMILES for methyl (7R,10S,13S)-13-methyl-10-(2-methylpropyl)-9,12-dioxo-2-oxa-11-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate is COC(=O)[C@@H]1CC=CCOc2ccc(cc2)C[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)C1.
What is the InChIKey of methyl (7R,10S,13S)-13-methyl-10-(2-methylpropyl)-9,12-dioxo-2-oxa-11-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate?
The InChIKey is KXSBFIZWLZAVFB-DSKINZAPSA-N. The full InChI is InChI=1S/C24H33NO5/c1-16(2)13-21-22(26)15-19(24(28)29-4)7-5-6-12-30-20-10-8-18(9-11-20)14-17(3)23(27)25-21/h5-6,8-11,16-17,19,21H,7,12-15H2,1-4H3,(H,25,27)/t17-,19+,21-/m0/s1.
What are the key properties of methyl (7R,10S,13S)-13-methyl-10-(2-methylpropyl)-9,12-dioxo-2-oxa-11-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate?
methyl (7R,10S,13S)-13-methyl-10-(2-methylpropyl)-9,12-dioxo-2-oxa-11-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate has a molecular weight of 415.53 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7R,10S,13S)-13-methyl-10-(2-methylpropyl)-9,12-dioxo-2-oxa-11-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate is sourced from PubChem (CID 123493726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).