(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[20.2.2.12,5.016,21]heptacosa-1(25),16,18,20,22(26),23-hexaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[20.2.2.12,5.016,21]heptacosa-1(25),16,18,20,22(26),23-hexaene-4-carboxylic acid;trans-(1R,2S)-1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

C78H102N8O17S2 — CID 160600558

About (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[20.2.2.12,5.016,21]heptacosa-1(25),16,18,20,22(26),23-hexaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[20.2.2.12,5.016,21]heptacosa-1(25),16,18,20,22(26),23-hexaene-4-carboxylic acid;trans-(1R,2S)-1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[20.2.2.12,5.016,21]heptacosa-1(25),16,18,20,22(26),23-hexaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[20.2.2.12,5.016,21]heptacosa-1(25),16,18,20,22(26),23-hexaene-4-carboxylic acid;trans-(1R,2S)-1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (PubChem CID 160600558) has the molecular formula C78H102N8O17S2 and a molecular weight of 1487.85 g/mol. Its IUPAC name is (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[20.2.2.12,5.016,21]heptacosa-1(25),16,18,20,22(26),23-hexaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[20.2.2.12,5.016,21]heptacosa-1(25),16,18,20,22(26),23-hexaene-4-carboxylic acid;trans-(1R,2S)-1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[20.2.2.12,5.016,21]heptacosa-1(25),16,18,20,22(26),23-hexaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[20.2.2.12,5.016,21]heptacosa-1(25),16,18,20,22(26),23-hexaene-4-carboxylic acid;trans-(1R,2S)-1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• PubChem CID: 160600558
• Molecular Formula: C78H102N8O17S2
• Molecular Weight: 1487.85 g/mol
• Exact Mass: 1486.68
• IUPAC Name: (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[20.2.2.12,5.016,21]heptacosa-1(25),16,18,20,22(26),23-hexaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[20.2.2.12,5.016,21]heptacosa-1(25),16,18,20,22(26),23-hexaene-4-carboxylic acid;trans-(1R,2S)-1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(N)C(=O)NS(=O)(=O)C1CC1.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)OCCCCCc1ccccc1-c1ccc2cc1)C(=O)NS(=O)(=O)C1CC1.CO[C@@]12C[C@@H](C(=O)O)N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCc1ccccc1-c1ccc2cc1
• InChI: InChI=1S/C39H50N4O8S.C30H38N2O6.C9H14N2O3S/c1-6-27-22-39(27,35(46)42-52(48,49)29-19-20-29)41-33(44)31-23-38(50-5)24-43(31)34(45)32(37(2,3)4)40-36(47)51-21-11-7-8-12-25-13-9-10-14-30(25)26-15-17-28(38)18-16-26;1-29(2,3)25-26(33)32-19-30(37-4,18-24(32)27(34)35)22-15-13-21(14-16-22)23-12-8-7-11-20(23)10-6-5-9-17-38-28(36)31-25;1-2-6-5-9(6,10)8(12)11-15(13,14)7-3-4-7/h6,9-10,13-18,27,29,31-32H,1,7-8,11-12,19-24H2,2-5H3,(H,40,47)(H,41,44)(H,42,46);7-8,11-16,24-25H,5-6,9-10,17-19H2,1-4H3,(H,31,36)(H,34,35);2,6-7H,1,3-5,10H2,(H,11,12)/t27-,31+,32-,38+,39-;24-,25+,30-;6-,9-/m101/s1
• InChIKey: REFFINBEDZGLIG-FEIOKUDCSA-N
• XLogP: 8.58
• TPSA: 354.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1487.85
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[20.2.2.12,5.016,21]heptacosa-1(25),16,18,20,22(26),23-hexaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[20.2.2.12,5.016,21]heptacosa-1(25),16,18,20,22(26),23-hexaene-4-carboxylic acid;trans-(1R,2S)-1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The IUPAC name of (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[20.2.2.12,5.016,21]heptacosa-1(25),16,18,20,22(26),23-hexaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[20.2.2.12,5.016,21]heptacosa-1(25),16,18,20,22(26),23-hexaene-4-carboxylic acid;trans-(1R,2S)-1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (CID 160600558) is (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[20.2.2.12,5.016,21]heptacosa-1(25),16,18,20,22(26),23-hexaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[20.2.2.12,5.016,21]heptacosa-1(25),16,18,20,22(26),23-hexaene-4-carboxylic acid;trans-(1R,2S)-1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

What is the SMILES notation for (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[20.2.2.12,5.016,21]heptacosa-1(25),16,18,20,22(26),23-hexaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[20.2.2.12,5.016,21]heptacosa-1(25),16,18,20,22(26),23-hexaene-4-carboxylic acid;trans-(1R,2S)-1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The canonical SMILES for (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[20.2.2.12,5.016,21]heptacosa-1(25),16,18,20,22(26),23-hexaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[20.2.2.12,5.016,21]heptacosa-1(25),16,18,20,22(26),23-hexaene-4-carboxylic acid;trans-(1R,2S)-1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is C=C[C@@H]1C[C@]1(N)C(=O)NS(=O)(=O)C1CC1.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)OCCCCCc1ccccc1-c1ccc2cc1)C(=O)NS(=O)(=O)C1CC1.CO[C@@]12C[C@@H](C(=O)O)N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCc1ccccc1-c1ccc2cc1.

What is the InChIKey of (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[20.2.2.12,5.016,21]heptacosa-1(25),16,18,20,22(26),23-hexaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[20.2.2.12,5.016,21]heptacosa-1(25),16,18,20,22(26),23-hexaene-4-carboxylic acid;trans-(1R,2S)-1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The InChIKey is REFFINBEDZGLIG-FEIOKUDCSA-N. The full InChI is InChI=1S/C39H50N4O8S.C30H38N2O6.C9H14N2O3S/c1-6-27-22-39(27,35(46)42-52(48,49)29-19-20-29)41-33(44)31-23-38(50-5)24-43(31)34(45)32(37(2,3)4)40-36(47)51-21-11-7-8-12-25-13-9-10-14-30(25)26-15-17-28(38)18-16-26;1-29(2,3)25-26(33)32-19-30(37-4,18-24(32)27(34)35)22-15-13-21(14-16-22)23-12-8-7-11-20(23)10-6-5-9-17-38-28(36)31-25;1-2-6-5-9(6,10)8(12)11-15(13,14)7-3-4-7/h6,9-10,13-18,27,29,31-32H,1,7-8,11-12,19-24H2,2-5H3,(H,40,47)(H,41,44)(H,42,46);7-8,11-16,24-25H,5-6,9-10,17-19H2,1-4H3,(H,31,36)(H,34,35);2,6-7H,1,3-5,10H2,(H,11,12)/t27-,31+,32-,38+,39-;24-,25+,30-;6-,9-/m101/s1.

What are the key properties of (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[20.2.2.12,5.016,21]heptacosa-1(25),16,18,20,22(26),23-hexaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[20.2.2.12,5.016,21]heptacosa-1(25),16,18,20,22(26),23-hexaene-4-carboxylic acid;trans-(1R,2S)-1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[20.2.2.12,5.016,21]heptacosa-1(25),16,18,20,22(26),23-hexaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[20.2.2.12,5.016,21]heptacosa-1(25),16,18,20,22(26),23-hexaene-4-carboxylic acid;trans-(1R,2S)-1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide has a molecular weight of 1487.85 g/mol, XLogP of 8.58, 13 rotatable bonds, 7 hydrogen bond donors, and 17 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-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[20.2.2.12,5.016,21]heptacosa-1(25),16,18,20,22(26),23-hexaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[20.2.2.12,5.016,21]heptacosa-1(25),16,18,20,22(26),23-hexaene-4-carboxylic acid;trans-(1R,2S)-1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is sourced from PubChem (CID 160600558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).