(2R,4S,7S,14Z)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-4-carboxamide

C38H48N4O9S — CID 45102621

About (2R,4S,7S,14Z)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-4-carboxamide

(2R,4S,7S,14Z)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-4-carboxamide (PubChem CID 45102621) has the molecular formula C38H48N4O9S and a molecular weight of 736.89 g/mol. Its IUPAC name is (2R,4S,7S,14Z)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-4-carboxamide.

Molecular Properties

• Compound Name: (2R,4S,7S,14Z)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-4-carboxamide
• PubChem CID: 45102621
• Molecular Formula: C38H48N4O9S
• Molecular Weight: 736.89 g/mol
• Exact Mass: 736.31
• IUPAC Name: (2R,4S,7S,14Z)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-4-carboxamide
• SMILES: 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)OCCC/C=C\c1cc3cc2ccc3cc1OC)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C38H48N4O9S/c1-7-26-20-38(26,34(45)41-52(47,48)28-14-15-28)40-32(43)29-21-37(50-6)22-42(29)33(44)31(36(2,3)4)39-35(46)51-16-10-8-9-11-24-17-25-18-27(37)13-12-23(25)19-30(24)49-5/h7,9,11-13,17-19,26,28-29,31H,1,8,10,14-16,20-22H2,2-6H3,(H,39,46)(H,40,43)(H,41,45)/b11-9-/t26-,29+,31-,37+,38-/m1/s1
• InChIKey: UWJQDCTWMSISDW-JZQDILBFSA-N
• XLogP: 3.91
• TPSA: 169.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	736.89
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S,7S,14Z)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-4-carboxamide?

The IUPAC name of (2R,4S,7S,14Z)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-4-carboxamide (CID 45102621) is (2R,4S,7S,14Z)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-4-carboxamide.

What is the SMILES notation for (2R,4S,7S,14Z)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-4-carboxamide?

The canonical SMILES for (2R,4S,7S,14Z)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-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)OCCC/C=C\c1cc3cc2ccc3cc1OC)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (2R,4S,7S,14Z)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-4-carboxamide?

The InChIKey is UWJQDCTWMSISDW-JZQDILBFSA-N. The full InChI is InChI=1S/C38H48N4O9S/c1-7-26-20-38(26,34(45)41-52(47,48)28-14-15-28)40-32(43)29-21-37(50-6)22-42(29)33(44)31(36(2,3)4)39-35(46)51-16-10-8-9-11-24-17-25-18-27(37)13-12-23(25)19-30(24)49-5/h7,9,11-13,17-19,26,28-29,31H,1,8,10,14-16,20-22H2,2-6H3,(H,39,46)(H,40,43)(H,41,45)/b11-9-/t26-,29+,31-,37+,38-/m1/s1.

What are the key properties of (2R,4S,7S,14Z)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-4-carboxamide?

(2R,4S,7S,14Z)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-4-carboxamide has a molecular weight of 736.89 g/mol, XLogP of 3.91, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,7S,14Z)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-4-carboxamide is sourced from PubChem (CID 45102621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).