methyl (2R,4S,7S,14Z)-7-tert-butyl-2-hydroxy-17-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-4-carboxylate

C29H36N2O7 — CID 70896760

IUPACmethyl (2R,4S,7S,14Z)-7-tert-butyl-2-hydroxy-17-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-4-carboxylate
SMILESCOC(=O)[C@@H]1C[C@]2(O)CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCC/C=C\c1cc3cc2ccc3cc1OC
InChIInChI=1S/C29H36N2O7/c1-28(2,3)24-25(32)31-17-29(35,16-22(31)26(33)37-5)21-11-10-18-15-23(36-4)19(13-20(18)14-21)9-7-6-8-12-38-27(34)30-24/h7,9-11,13-15,22,24,35H,6,8,12,16-17H2,1-5H3,(H,30,34)/b9-7-/t22-,24+,29-/m0/s1
InChIKeyNXFFQXCUFIEHSG-FKMZMLCISA-N
MW524.61 g/mol
LogP3.76
Rot. Bonds2

About methyl (2R,4S,7S,14Z)-7-tert-butyl-2-hydroxy-17-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-4-carboxylate

methyl (2R,4S,7S,14Z)-7-tert-butyl-2-hydroxy-17-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-4-carboxylate (PubChem CID 70896760) has the molecular formula C29H36N2O7 and a molecular weight of 524.61 g/mol. Its IUPAC name is methyl (2R,4S,7S,14Z)-7-tert-butyl-2-hydroxy-17-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-4-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S,7S,14Z)-7-tert-butyl-2-hydroxy-17-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-4-carboxylate
PubChem CID70896760
Molecular FormulaC29H36N2O7
Molecular Weight524.61 g/mol
Exact Mass524.25
IUPAC Namemethyl (2R,4S,7S,14Z)-7-tert-butyl-2-hydroxy-17-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-4-carboxylate
SMILESCOC(=O)[C@@H]1C[C@]2(O)CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCC/C=C\c1cc3cc2ccc3cc1OC
InChIInChI=1S/C29H36N2O7/c1-28(2,3)24-25(32)31-17-29(35,16-22(31)26(33)37-5)21-11-10-18-15-23(36-4)19(13-20(18)14-21)9-7-6-8-12-38-27(34)30-24/h7,9-11,13-15,22,24,35H,6,8,12,16-17H2,1-5H3,(H,30,34)/b9-7-/t22-,24+,29-/m0/s1
InChIKeyNXFFQXCUFIEHSG-FKMZMLCISA-N
XLogP3.76
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.61
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (2R,4S,7S,14Z)-7-tert-butyl-2-hydroxy-17-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,7S,14Z)-7-tert-butyl-2-hydroxy-17-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-4-carboxylate?
The IUPAC name of methyl (2R,4S,7S,14Z)-7-tert-butyl-2-hydroxy-17-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-4-carboxylate (CID 70896760) is methyl (2R,4S,7S,14Z)-7-tert-butyl-2-hydroxy-17-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-4-carboxylate.
What is the SMILES notation for methyl (2R,4S,7S,14Z)-7-tert-butyl-2-hydroxy-17-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-4-carboxylate?
The canonical SMILES for methyl (2R,4S,7S,14Z)-7-tert-butyl-2-hydroxy-17-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-4-carboxylate is COC(=O)[C@@H]1C[C@]2(O)CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCC/C=C\c1cc3cc2ccc3cc1OC.
What is the InChIKey of methyl (2R,4S,7S,14Z)-7-tert-butyl-2-hydroxy-17-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-4-carboxylate?
The InChIKey is NXFFQXCUFIEHSG-FKMZMLCISA-N. The full InChI is InChI=1S/C29H36N2O7/c1-28(2,3)24-25(32)31-17-29(35,16-22(31)26(33)37-5)21-11-10-18-15-23(36-4)19(13-20(18)14-21)9-7-6-8-12-38-27(34)30-24/h7,9-11,13-15,22,24,35H,6,8,12,16-17H2,1-5H3,(H,30,34)/b9-7-/t22-,24+,29-/m0/s1.
What are the key properties of methyl (2R,4S,7S,14Z)-7-tert-butyl-2-hydroxy-17-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-4-carboxylate?
methyl (2R,4S,7S,14Z)-7-tert-butyl-2-hydroxy-17-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-4-carboxylate has a molecular weight of 524.61 g/mol, XLogP of 3.76, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S,7S,14Z)-7-tert-butyl-2-hydroxy-17-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-4-carboxylate is sourced from PubChem (CID 70896760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).