(3R,5S,8S,13R,15E)-8-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13-methyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17,19,21,24-hexaene-5-carboxamide

C37H47N5O9S — CID 147157013

About (3R,5S,8S,13R,15E)-8-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13-methyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17,19,21,24-hexaene-5-carboxamide

(3R,5S,8S,13R,15E)-8-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13-methyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17,19,21,24-hexaene-5-carboxamide (PubChem CID 147157013) has the molecular formula C37H47N5O9S and a molecular weight of 737.88 g/mol. Its IUPAC name is (3R,5S,8S,13R,15E)-8-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13-methyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17,19,21,24-hexaene-5-carboxamide.

Molecular Properties

• Compound Name: (3R,5S,8S,13R,15E)-8-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13-methyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17,19,21,24-hexaene-5-carboxamide
• PubChem CID: 147157013
• Molecular Formula: C37H47N5O9S
• Molecular Weight: 737.88 g/mol
• Exact Mass: 737.31
• IUPAC Name: (3R,5S,8S,13R,15E)-8-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13-methyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17,19,21,24-hexaene-5-carboxamide
• SMILES: C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OC[C@H](C)C/C=C\c1cc3c(nccc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C37H47N5O9S/c1-7-24-18-37(24,34(45)41-52(47,48)26-11-12-26)40-31(43)28-17-25-19-42(28)33(44)30(36(3,4)5)39-35(46)50-20-21(2)9-8-10-23-15-27-22(16-29(23)49-6)13-14-38-32(27)51-25/h7-8,10,13-16,21,24-26,28,30H,1,9,11-12,17-20H2,2-6H3,(H,39,46)(H,40,43)(H,41,45)/b10-8-/t21-,24?,25-,28+,30-,37-/m1/s1
• InChIKey: BVCDSMRSAXIBFH-KUDDREHISA-N
• XLogP: 3.45
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	737.88
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8S,13R,15E)-8-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13-methyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17,19,21,24-hexaene-5-carboxamide?

The IUPAC name of (3R,5S,8S,13R,15E)-8-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13-methyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17,19,21,24-hexaene-5-carboxamide (CID 147157013) is (3R,5S,8S,13R,15E)-8-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13-methyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17,19,21,24-hexaene-5-carboxamide.

What is the SMILES notation for (3R,5S,8S,13R,15E)-8-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13-methyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17,19,21,24-hexaene-5-carboxamide?

The canonical SMILES for (3R,5S,8S,13R,15E)-8-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13-methyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17,19,21,24-hexaene-5-carboxamide is C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OC[C@H](C)C/C=C\c1cc3c(nccc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (3R,5S,8S,13R,15E)-8-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13-methyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17,19,21,24-hexaene-5-carboxamide?

The InChIKey is BVCDSMRSAXIBFH-KUDDREHISA-N. The full InChI is InChI=1S/C37H47N5O9S/c1-7-24-18-37(24,34(45)41-52(47,48)26-11-12-26)40-31(43)28-17-25-19-42(28)33(44)30(36(3,4)5)39-35(46)50-20-21(2)9-8-10-23-15-27-22(16-29(23)49-6)13-14-38-32(27)51-25/h7-8,10,13-16,21,24-26,28,30H,1,9,11-12,17-20H2,2-6H3,(H,39,46)(H,40,43)(H,41,45)/b10-8-/t21-,24?,25-,28+,30-,37-/m1/s1.

What are the key properties of (3R,5S,8S,13R,15E)-8-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13-methyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17,19,21,24-hexaene-5-carboxamide?

(3R,5S,8S,13R,15E)-8-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13-methyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17,19,21,24-hexaene-5-carboxamide has a molecular weight of 737.88 g/mol, XLogP of 3.45, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,8S,13R,15E)-8-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13-methyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17,19,21,24-hexaene-5-carboxamide is sourced from PubChem (CID 147157013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).