methyl (2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-16-phenyl-10-oxa-5,8-diazatricyclo[13.3.1.12,5]icosa-1(19),13,15,17-tetraene-4-carboxylate

C30H36N2O6 — CID 70895135

IUPACmethyl (2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-16-phenyl-10-oxa-5,8-diazatricyclo[13.3.1.12,5]icosa-1(19),13,15,17-tetraene-4-carboxylate
SMILESCOC(=O)[C@@H]1C[C@]2(OC)CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCC=Cc1cc2ccc1-c1ccccc1
InChIInChI=1S/C30H36N2O6/c1-29(2,3)25-26(33)32-19-30(37-5,18-24(32)27(34)36-4)22-14-15-23(20-11-7-6-8-12-20)21(17-22)13-9-10-16-38-28(35)31-25/h6-9,11-15,17,24-25H,10,16,18-19H2,1-5H3,(H,31,35)/t24-,25+,30-/m0/s1
InChIKeyXMPKZFPTCXUTOL-FVXXUCQHSA-N
MW520.63 g/mol
LogP4.53
Rot. Bonds3

About methyl (2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-16-phenyl-10-oxa-5,8-diazatricyclo[13.3.1.12,5]icosa-1(19),13,15,17-tetraene-4-carboxylate

methyl (2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-16-phenyl-10-oxa-5,8-diazatricyclo[13.3.1.12,5]icosa-1(19),13,15,17-tetraene-4-carboxylate (PubChem CID 70895135) has the molecular formula C30H36N2O6 and a molecular weight of 520.63 g/mol. Its IUPAC name is methyl (2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-16-phenyl-10-oxa-5,8-diazatricyclo[13.3.1.12,5]icosa-1(19),13,15,17-tetraene-4-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-16-phenyl-10-oxa-5,8-diazatricyclo[13.3.1.12,5]icosa-1(19),13,15,17-tetraene-4-carboxylate
PubChem CID70895135
Molecular FormulaC30H36N2O6
Molecular Weight520.63 g/mol
Exact Mass520.26
IUPAC Namemethyl (2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-16-phenyl-10-oxa-5,8-diazatricyclo[13.3.1.12,5]icosa-1(19),13,15,17-tetraene-4-carboxylate
SMILESCOC(=O)[C@@H]1C[C@]2(OC)CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCC=Cc1cc2ccc1-c1ccccc1
InChIInChI=1S/C30H36N2O6/c1-29(2,3)25-26(33)32-19-30(37-5,18-24(32)27(34)36-4)22-14-15-23(20-11-7-6-8-12-20)21(17-22)13-9-10-16-38-28(35)31-25/h6-9,11-15,17,24-25H,10,16,18-19H2,1-5H3,(H,31,35)/t24-,25+,30-/m0/s1
InChIKeyXMPKZFPTCXUTOL-FVXXUCQHSA-N
XLogP4.53
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-16-phenyl-10-oxa-5,8-diazatricyclo[13.3.1.12,5]icosa-1(19),13,15,17-tetraene-4-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-16-phenyl-10-oxa-5,8-diazatricyclo[13.3.1.12,5]icosa-1(19),13,15,17-tetraene-4-carboxylate?
The IUPAC name of methyl (2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-16-phenyl-10-oxa-5,8-diazatricyclo[13.3.1.12,5]icosa-1(19),13,15,17-tetraene-4-carboxylate (CID 70895135) is methyl (2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-16-phenyl-10-oxa-5,8-diazatricyclo[13.3.1.12,5]icosa-1(19),13,15,17-tetraene-4-carboxylate.
What is the SMILES notation for methyl (2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-16-phenyl-10-oxa-5,8-diazatricyclo[13.3.1.12,5]icosa-1(19),13,15,17-tetraene-4-carboxylate?
The canonical SMILES for methyl (2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-16-phenyl-10-oxa-5,8-diazatricyclo[13.3.1.12,5]icosa-1(19),13,15,17-tetraene-4-carboxylate is COC(=O)[C@@H]1C[C@]2(OC)CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCC=Cc1cc2ccc1-c1ccccc1.
What is the InChIKey of methyl (2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-16-phenyl-10-oxa-5,8-diazatricyclo[13.3.1.12,5]icosa-1(19),13,15,17-tetraene-4-carboxylate?
The InChIKey is XMPKZFPTCXUTOL-FVXXUCQHSA-N. The full InChI is InChI=1S/C30H36N2O6/c1-29(2,3)25-26(33)32-19-30(37-5,18-24(32)27(34)36-4)22-14-15-23(20-11-7-6-8-12-20)21(17-22)13-9-10-16-38-28(35)31-25/h6-9,11-15,17,24-25H,10,16,18-19H2,1-5H3,(H,31,35)/t24-,25+,30-/m0/s1.
What are the key properties of methyl (2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-16-phenyl-10-oxa-5,8-diazatricyclo[13.3.1.12,5]icosa-1(19),13,15,17-tetraene-4-carboxylate?
methyl (2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-16-phenyl-10-oxa-5,8-diazatricyclo[13.3.1.12,5]icosa-1(19),13,15,17-tetraene-4-carboxylate has a molecular weight of 520.63 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-16-phenyl-10-oxa-5,8-diazatricyclo[13.3.1.12,5]icosa-1(19),13,15,17-tetraene-4-carboxylate is sourced from PubChem (CID 70895135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).