methyl (2R,4S,7S)-7-tert-butyl-2,20-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[17.5.3.12,5.022,26]octacosa-1(25),17,19,21,23,26-hexaene-4-carboxylate

C33H44N2O7 — CID 70895011

IUPACmethyl (2R,4S,7S)-7-tert-butyl-2,20-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[17.5.3.12,5.022,26]octacosa-1(25),17,19,21,23,26-hexaene-4-carboxylate
SMILESCOC(=O)[C@@H]1C[C@]2(OC)CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCC=Cc1cc3cc2ccc3cc1OC
InChIInChI=1S/C33H44N2O7/c1-32(2,3)28-29(36)35-21-33(41-6,20-26(35)30(37)40-5)25-15-14-22-19-27(39-4)23(17-24(22)18-25)13-11-9-7-8-10-12-16-42-31(38)34-28/h11,13-15,17-19,26,28H,7-10,12,16,20-21H2,1-6H3,(H,34,38)/t26-,28+,33-/m0/s1
InChIKeyQXMSZSAUFGGEJS-WSIWKNRFSA-N
MW580.72 g/mol
LogP5.58
Rot. Bonds3

About methyl (2R,4S,7S)-7-tert-butyl-2,20-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[17.5.3.12,5.022,26]octacosa-1(25),17,19,21,23,26-hexaene-4-carboxylate

methyl (2R,4S,7S)-7-tert-butyl-2,20-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[17.5.3.12,5.022,26]octacosa-1(25),17,19,21,23,26-hexaene-4-carboxylate (PubChem CID 70895011) has the molecular formula C33H44N2O7 and a molecular weight of 580.72 g/mol. Its IUPAC name is methyl (2R,4S,7S)-7-tert-butyl-2,20-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[17.5.3.12,5.022,26]octacosa-1(25),17,19,21,23,26-hexaene-4-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S,7S)-7-tert-butyl-2,20-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[17.5.3.12,5.022,26]octacosa-1(25),17,19,21,23,26-hexaene-4-carboxylate
PubChem CID70895011
Molecular FormulaC33H44N2O7
Molecular Weight580.72 g/mol
Exact Mass580.31
IUPAC Namemethyl (2R,4S,7S)-7-tert-butyl-2,20-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[17.5.3.12,5.022,26]octacosa-1(25),17,19,21,23,26-hexaene-4-carboxylate
SMILESCOC(=O)[C@@H]1C[C@]2(OC)CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCC=Cc1cc3cc2ccc3cc1OC
InChIInChI=1S/C33H44N2O7/c1-32(2,3)28-29(36)35-21-33(41-6,20-26(35)30(37)40-5)25-15-14-22-19-27(39-4)23(17-24(22)18-25)13-11-9-7-8-10-12-16-42-31(38)34-28/h11,13-15,17-19,26,28H,7-10,12,16,20-21H2,1-6H3,(H,34,38)/t26-,28+,33-/m0/s1
InChIKeyQXMSZSAUFGGEJS-WSIWKNRFSA-N
XLogP5.58
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.72
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2R,4S,7S)-7-tert-butyl-2,20-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[17.5.3.12,5.022,26]octacosa-1(25),17,19,21,23,26-hexaene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,7S)-7-tert-butyl-2,20-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[17.5.3.12,5.022,26]octacosa-1(25),17,19,21,23,26-hexaene-4-carboxylate?
The IUPAC name of methyl (2R,4S,7S)-7-tert-butyl-2,20-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[17.5.3.12,5.022,26]octacosa-1(25),17,19,21,23,26-hexaene-4-carboxylate (CID 70895011) is methyl (2R,4S,7S)-7-tert-butyl-2,20-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[17.5.3.12,5.022,26]octacosa-1(25),17,19,21,23,26-hexaene-4-carboxylate.
What is the SMILES notation for methyl (2R,4S,7S)-7-tert-butyl-2,20-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[17.5.3.12,5.022,26]octacosa-1(25),17,19,21,23,26-hexaene-4-carboxylate?
The canonical SMILES for methyl (2R,4S,7S)-7-tert-butyl-2,20-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[17.5.3.12,5.022,26]octacosa-1(25),17,19,21,23,26-hexaene-4-carboxylate is COC(=O)[C@@H]1C[C@]2(OC)CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCC=Cc1cc3cc2ccc3cc1OC.
What is the InChIKey of methyl (2R,4S,7S)-7-tert-butyl-2,20-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[17.5.3.12,5.022,26]octacosa-1(25),17,19,21,23,26-hexaene-4-carboxylate?
The InChIKey is QXMSZSAUFGGEJS-WSIWKNRFSA-N. The full InChI is InChI=1S/C33H44N2O7/c1-32(2,3)28-29(36)35-21-33(41-6,20-26(35)30(37)40-5)25-15-14-22-19-27(39-4)23(17-24(22)18-25)13-11-9-7-8-10-12-16-42-31(38)34-28/h11,13-15,17-19,26,28H,7-10,12,16,20-21H2,1-6H3,(H,34,38)/t26-,28+,33-/m0/s1.
What are the key properties of methyl (2R,4S,7S)-7-tert-butyl-2,20-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[17.5.3.12,5.022,26]octacosa-1(25),17,19,21,23,26-hexaene-4-carboxylate?
methyl (2R,4S,7S)-7-tert-butyl-2,20-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[17.5.3.12,5.022,26]octacosa-1(25),17,19,21,23,26-hexaene-4-carboxylate has a molecular weight of 580.72 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S,7S)-7-tert-butyl-2,20-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[17.5.3.12,5.022,26]octacosa-1(25),17,19,21,23,26-hexaene-4-carboxylate is sourced from PubChem (CID 70895011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).