(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,16-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[13.5.3.12,5.018,22]tetracosa-1(21),15,17,19,22-pentaene-4-carboxamide

C37H48N4O9S — CID 45254145

IUPAC(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,16-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[13.5.3.12,5.018,22]tetracosa-1(21),15,17,19,22-pentaene-4-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@]2(OC)CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCc1cc3cc2ccc3cc1OC)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C37H48N4O9S/c1-7-25-19-37(25,33(44)40-51(46,47)27-13-14-27)39-31(42)28-20-36(49-6)21-41(28)32(43)30(35(2,3)4)38-34(45)50-15-9-8-10-23-16-24-17-26(36)12-11-22(24)18-29(23)48-5/h7,11-12,16-18,25,27-28,30H,1,8-10,13-15,19-21H2,2-6H3,(H,38,45)(H,39,42)(H,40,44)/t25-,28+,30-,36+,37-/m1/s1
InChIKeyJLYHKCNVTQVIQC-PWVGCQFRSA-N
MW724.88 g/mol
LogP3.44
Rot. Bonds8

About (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,16-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[13.5.3.12,5.018,22]tetracosa-1(21),15,17,19,22-pentaene-4-carboxamide

(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,16-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[13.5.3.12,5.018,22]tetracosa-1(21),15,17,19,22-pentaene-4-carboxamide (PubChem CID 45254145) has the molecular formula C37H48N4O9S and a molecular weight of 724.88 g/mol. Its IUPAC name is (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,16-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[13.5.3.12,5.018,22]tetracosa-1(21),15,17,19,22-pentaene-4-carboxamide.

Molecular Properties

Compound Name(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,16-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[13.5.3.12,5.018,22]tetracosa-1(21),15,17,19,22-pentaene-4-carboxamide
PubChem CID45254145
Molecular FormulaC37H48N4O9S
Molecular Weight724.88 g/mol
Exact Mass724.31
IUPAC Name(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,16-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[13.5.3.12,5.018,22]tetracosa-1(21),15,17,19,22-pentaene-4-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@]2(OC)CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCc1cc3cc2ccc3cc1OC)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C37H48N4O9S/c1-7-25-19-37(25,33(44)40-51(46,47)27-13-14-27)39-31(42)28-20-36(49-6)21-41(28)32(43)30(35(2,3)4)38-34(45)50-15-9-8-10-23-16-24-17-26(36)12-11-22(24)18-29(23)48-5/h7,11-12,16-18,25,27-28,30H,1,8-10,13-15,19-21H2,2-6H3,(H,38,45)(H,39,42)(H,40,44)/t25-,28+,30-,36+,37-/m1/s1
InChIKeyJLYHKCNVTQVIQC-PWVGCQFRSA-N
XLogP3.44
TPSA169.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500724.88
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,16-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[13.5.3.12,5.018,22]tetracosa-1(21),15,17,19,22-pentaene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,16-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[13.5.3.12,5.018,22]tetracosa-1(21),15,17,19,22-pentaene-4-carboxamide?
The IUPAC name of (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,16-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[13.5.3.12,5.018,22]tetracosa-1(21),15,17,19,22-pentaene-4-carboxamide (CID 45254145) is (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,16-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[13.5.3.12,5.018,22]tetracosa-1(21),15,17,19,22-pentaene-4-carboxamide.
What is the SMILES notation for (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,16-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[13.5.3.12,5.018,22]tetracosa-1(21),15,17,19,22-pentaene-4-carboxamide?
The canonical SMILES for (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,16-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[13.5.3.12,5.018,22]tetracosa-1(21),15,17,19,22-pentaene-4-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@]2(OC)CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCc1cc3cc2ccc3cc1OC)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,16-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[13.5.3.12,5.018,22]tetracosa-1(21),15,17,19,22-pentaene-4-carboxamide?
The InChIKey is JLYHKCNVTQVIQC-PWVGCQFRSA-N. The full InChI is InChI=1S/C37H48N4O9S/c1-7-25-19-37(25,33(44)40-51(46,47)27-13-14-27)39-31(42)28-20-36(49-6)21-41(28)32(43)30(35(2,3)4)38-34(45)50-15-9-8-10-23-16-24-17-26(36)12-11-22(24)18-29(23)48-5/h7,11-12,16-18,25,27-28,30H,1,8-10,13-15,19-21H2,2-6H3,(H,38,45)(H,39,42)(H,40,44)/t25-,28+,30-,36+,37-/m1/s1.
What are the key properties of (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,16-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[13.5.3.12,5.018,22]tetracosa-1(21),15,17,19,22-pentaene-4-carboxamide?
(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,16-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[13.5.3.12,5.018,22]tetracosa-1(21),15,17,19,22-pentaene-4-carboxamide has a molecular weight of 724.88 g/mol, XLogP of 3.44, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,16-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[13.5.3.12,5.018,22]tetracosa-1(21),15,17,19,22-pentaene-4-carboxamide is sourced from PubChem (CID 45254145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).