(2R,4S,7S)-7-tert-butyl-20-chloro-2-methoxy-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-carboxylic acid

C31H39ClN2O6 — CID 59266531

IUPAC(2R,4S,7S)-7-tert-butyl-20-chloro-2-methoxy-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-carboxylic acid
SMILESCO[C@@]12C[C@@H](C(=O)O)N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCc1ccc(Cl)cc1-c1ccc2cc1
InChIInChI=1S/C31H39ClN2O6/c1-30(2,3)26-27(35)34-19-31(39-4,18-25(34)28(36)37)22-13-10-21(11-14-22)24-17-23(32)15-12-20(24)9-7-5-6-8-16-40-29(38)33-26/h10-15,17,25-26H,5-9,16,18-19H2,1-4H3,(H,33,38)(H,36,37)/t25-,26+,31-/m0/s1
InChIKeyNYCGBJJBOKMDNC-HEHLMWRFSA-N
MW571.11 g/mol
LogP5.79
Rot. Bonds2

About (2R,4S,7S)-7-tert-butyl-20-chloro-2-methoxy-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-carboxylic acid

(2R,4S,7S)-7-tert-butyl-20-chloro-2-methoxy-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-carboxylic acid (PubChem CID 59266531) has the molecular formula C31H39ClN2O6 and a molecular weight of 571.11 g/mol. Its IUPAC name is (2R,4S,7S)-7-tert-butyl-20-chloro-2-methoxy-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-carboxylic acid.

Molecular Properties

Compound Name(2R,4S,7S)-7-tert-butyl-20-chloro-2-methoxy-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-carboxylic acid
PubChem CID59266531
Molecular FormulaC31H39ClN2O6
Molecular Weight571.11 g/mol
Exact Mass570.25
IUPAC Name(2R,4S,7S)-7-tert-butyl-20-chloro-2-methoxy-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-carboxylic acid
SMILESCO[C@@]12C[C@@H](C(=O)O)N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCc1ccc(Cl)cc1-c1ccc2cc1
InChIInChI=1S/C31H39ClN2O6/c1-30(2,3)26-27(35)34-19-31(39-4,18-25(34)28(36)37)22-13-10-21(11-14-22)24-17-23(32)15-12-20(24)9-7-5-6-8-16-40-29(38)33-26/h10-15,17,25-26H,5-9,16,18-19H2,1-4H3,(H,33,38)(H,36,37)/t25-,26+,31-/m0/s1
InChIKeyNYCGBJJBOKMDNC-HEHLMWRFSA-N
XLogP5.79
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.11
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R,4S,7S)-7-tert-butyl-20-chloro-2-methoxy-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-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,7S)-7-tert-butyl-20-chloro-2-methoxy-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-carboxylic acid?
The IUPAC name of (2R,4S,7S)-7-tert-butyl-20-chloro-2-methoxy-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-carboxylic acid (CID 59266531) is (2R,4S,7S)-7-tert-butyl-20-chloro-2-methoxy-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-carboxylic acid.
What is the SMILES notation for (2R,4S,7S)-7-tert-butyl-20-chloro-2-methoxy-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-carboxylic acid?
The canonical SMILES for (2R,4S,7S)-7-tert-butyl-20-chloro-2-methoxy-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-carboxylic acid is CO[C@@]12C[C@@H](C(=O)O)N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCc1ccc(Cl)cc1-c1ccc2cc1.
What is the InChIKey of (2R,4S,7S)-7-tert-butyl-20-chloro-2-methoxy-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-carboxylic acid?
The InChIKey is NYCGBJJBOKMDNC-HEHLMWRFSA-N. The full InChI is InChI=1S/C31H39ClN2O6/c1-30(2,3)26-27(35)34-19-31(39-4,18-25(34)28(36)37)22-13-10-21(11-14-22)24-17-23(32)15-12-20(24)9-7-5-6-8-16-40-29(38)33-26/h10-15,17,25-26H,5-9,16,18-19H2,1-4H3,(H,33,38)(H,36,37)/t25-,26+,31-/m0/s1.
What are the key properties of (2R,4S,7S)-7-tert-butyl-20-chloro-2-methoxy-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-carboxylic acid?
(2R,4S,7S)-7-tert-butyl-20-chloro-2-methoxy-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-carboxylic acid has a molecular weight of 571.11 g/mol, XLogP of 5.79, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,7S)-7-tert-butyl-20-chloro-2-methoxy-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-carboxylic acid is sourced from PubChem (CID 59266531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).