(2R,4S,7S)-7-tert-butyl-2,19-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaene-4-carboxamide

C34H47N3O6 — CID 71229092

IUPAC(2R,4S,7S)-7-tert-butyl-2,19-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaene-4-carboxamide
SMILESCOc1ccc2c(c1)CCCC(C)(C)CCOC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@](OC)(C[C@H]1C(N)=O)c1ccc-2cc1
InChIInChI=1S/C34H47N3O6/c1-32(2,3)28-30(39)37-21-34(42-7,20-27(37)29(35)38)24-12-10-22(11-13-24)26-15-14-25(41-6)19-23(26)9-8-16-33(4,5)17-18-43-31(40)36-28/h10-15,19,27-28H,8-9,16-18,20-21H2,1-7H3,(H2,35,38)(H,36,40)/t27-,28+,34-/m0/s1
InChIKeyVUTIEWSWBZAJBI-FPQPQGOJSA-N
MW593.77 g/mol
LogP5.18
Rot. Bonds3

About (2R,4S,7S)-7-tert-butyl-2,19-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaene-4-carboxamide

(2R,4S,7S)-7-tert-butyl-2,19-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaene-4-carboxamide (PubChem CID 71229092) has the molecular formula C34H47N3O6 and a molecular weight of 593.77 g/mol. Its IUPAC name is (2R,4S,7S)-7-tert-butyl-2,19-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaene-4-carboxamide.

Molecular Properties

Compound Name(2R,4S,7S)-7-tert-butyl-2,19-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaene-4-carboxamide
PubChem CID71229092
Molecular FormulaC34H47N3O6
Molecular Weight593.77 g/mol
Exact Mass593.35
IUPAC Name(2R,4S,7S)-7-tert-butyl-2,19-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaene-4-carboxamide
SMILESCOc1ccc2c(c1)CCCC(C)(C)CCOC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@](OC)(C[C@H]1C(N)=O)c1ccc-2cc1
InChIInChI=1S/C34H47N3O6/c1-32(2,3)28-30(39)37-21-34(42-7,20-27(37)29(35)38)24-12-10-22(11-13-24)26-15-14-25(41-6)19-23(26)9-8-16-33(4,5)17-18-43-31(40)36-28/h10-15,19,27-28H,8-9,16-18,20-21H2,1-7H3,(H2,35,38)(H,36,40)/t27-,28+,34-/m0/s1
InChIKeyVUTIEWSWBZAJBI-FPQPQGOJSA-N
XLogP5.18
TPSA120.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.77
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,4S,7S)-7-tert-butyl-2,19-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,7S)-7-tert-butyl-2,19-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaene-4-carboxamide?
The IUPAC name of (2R,4S,7S)-7-tert-butyl-2,19-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaene-4-carboxamide (CID 71229092) is (2R,4S,7S)-7-tert-butyl-2,19-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaene-4-carboxamide.
What is the SMILES notation for (2R,4S,7S)-7-tert-butyl-2,19-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaene-4-carboxamide?
The canonical SMILES for (2R,4S,7S)-7-tert-butyl-2,19-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaene-4-carboxamide is COc1ccc2c(c1)CCCC(C)(C)CCOC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@](OC)(C[C@H]1C(N)=O)c1ccc-2cc1.
What is the InChIKey of (2R,4S,7S)-7-tert-butyl-2,19-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaene-4-carboxamide?
The InChIKey is VUTIEWSWBZAJBI-FPQPQGOJSA-N. The full InChI is InChI=1S/C34H47N3O6/c1-32(2,3)28-30(39)37-21-34(42-7,20-27(37)29(35)38)24-12-10-22(11-13-24)26-15-14-25(41-6)19-23(26)9-8-16-33(4,5)17-18-43-31(40)36-28/h10-15,19,27-28H,8-9,16-18,20-21H2,1-7H3,(H2,35,38)(H,36,40)/t27-,28+,34-/m0/s1.
What are the key properties of (2R,4S,7S)-7-tert-butyl-2,19-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaene-4-carboxamide?
(2R,4S,7S)-7-tert-butyl-2,19-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaene-4-carboxamide has a molecular weight of 593.77 g/mol, XLogP of 5.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,7S)-7-tert-butyl-2,19-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaene-4-carboxamide is sourced from PubChem (CID 71229092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).