(2R,4S,7S,12E)-7-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-21-naphthalen-2-yl-6,9,20-trioxo-10,16-dioxa-1,5,8,19-tetrazatricyclo[15.2.2.12,5]docosa-12,17(21),18-triene-4-carboxamide

C40H46N6O9S — CID 42605581

About (2R,4S,7S,12E)-7-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-21-naphthalen-2-yl-6,9,20-trioxo-10,16-dioxa-1,5,8,19-tetrazatricyclo[15.2.2.12,5]docosa-12,17(21),18-triene-4-carboxamide

(2R,4S,7S,12E)-7-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-21-naphthalen-2-yl-6,9,20-trioxo-10,16-dioxa-1,5,8,19-tetrazatricyclo[15.2.2.12,5]docosa-12,17(21),18-triene-4-carboxamide (PubChem CID 42605581) has the molecular formula C40H46N6O9S and a molecular weight of 786.91 g/mol. Its IUPAC name is (2R,4S,7S,12E)-7-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-21-naphthalen-2-yl-6,9,20-trioxo-10,16-dioxa-1,5,8,19-tetrazatricyclo[15.2.2.12,5]docosa-12,17(21),18-triene-4-carboxamide.

Molecular Properties

• Compound Name: (2R,4S,7S,12E)-7-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-21-naphthalen-2-yl-6,9,20-trioxo-10,16-dioxa-1,5,8,19-tetrazatricyclo[15.2.2.12,5]docosa-12,17(21),18-triene-4-carboxamide
• PubChem CID: 42605581
• Molecular Formula: C40H46N6O9S
• Molecular Weight: 786.91 g/mol
• Exact Mass: 786.30
• IUPAC Name: (2R,4S,7S,12E)-7-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-21-naphthalen-2-yl-6,9,20-trioxo-10,16-dioxa-1,5,8,19-tetrazatricyclo[15.2.2.12,5]docosa-12,17(21),18-triene-4-carboxamide
• SMILES: C=CC1CC1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OC/C=C/CCOc1cnn2c(=O)c1-c1ccc2ccccc2c1)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C40H46N6O9S/c1-5-27-21-40(27,37(50)44-56(52,53)29-15-16-29)43-34(47)30-20-28-23-45(30)36(49)33(39(2,3)4)42-38(51)55-18-10-6-9-17-54-31-22-41-46(28)35(48)32(31)26-14-13-24-11-7-8-12-25(24)19-26/h5-8,10-14,19,22,27-30,33H,1,9,15-18,20-21,23H2,2-4H3,(H,42,51)(H,43,47)(H,44,50)/b10-6+/t27?,28-,30+,33-,40?/m1/s1
• InChIKey: SLJFYBSZALNGFB-BEQCFHJTSA-N
• XLogP: 3.35
• TPSA: 195.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.91
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S,7S,12E)-7-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-21-naphthalen-2-yl-6,9,20-trioxo-10,16-dioxa-1,5,8,19-tetrazatricyclo[15.2.2.12,5]docosa-12,17(21),18-triene-4-carboxamide?

The IUPAC name of (2R,4S,7S,12E)-7-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-21-naphthalen-2-yl-6,9,20-trioxo-10,16-dioxa-1,5,8,19-tetrazatricyclo[15.2.2.12,5]docosa-12,17(21),18-triene-4-carboxamide (CID 42605581) is (2R,4S,7S,12E)-7-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-21-naphthalen-2-yl-6,9,20-trioxo-10,16-dioxa-1,5,8,19-tetrazatricyclo[15.2.2.12,5]docosa-12,17(21),18-triene-4-carboxamide.

What is the SMILES notation for (2R,4S,7S,12E)-7-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-21-naphthalen-2-yl-6,9,20-trioxo-10,16-dioxa-1,5,8,19-tetrazatricyclo[15.2.2.12,5]docosa-12,17(21),18-triene-4-carboxamide?

The canonical SMILES for (2R,4S,7S,12E)-7-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-21-naphthalen-2-yl-6,9,20-trioxo-10,16-dioxa-1,5,8,19-tetrazatricyclo[15.2.2.12,5]docosa-12,17(21),18-triene-4-carboxamide is C=CC1CC1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OC/C=C/CCOc1cnn2c(=O)c1-c1ccc2ccccc2c1)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (2R,4S,7S,12E)-7-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-21-naphthalen-2-yl-6,9,20-trioxo-10,16-dioxa-1,5,8,19-tetrazatricyclo[15.2.2.12,5]docosa-12,17(21),18-triene-4-carboxamide?

The InChIKey is SLJFYBSZALNGFB-BEQCFHJTSA-N. The full InChI is InChI=1S/C40H46N6O9S/c1-5-27-21-40(27,37(50)44-56(52,53)29-15-16-29)43-34(47)30-20-28-23-45(30)36(49)33(39(2,3)4)42-38(51)55-18-10-6-9-17-54-31-22-41-46(28)35(48)32(31)26-14-13-24-11-7-8-12-25(24)19-26/h5-8,10-14,19,22,27-30,33H,1,9,15-18,20-21,23H2,2-4H3,(H,42,51)(H,43,47)(H,44,50)/b10-6+/t27?,28-,30+,33-,40?/m1/s1.

What are the key properties of (2R,4S,7S,12E)-7-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-21-naphthalen-2-yl-6,9,20-trioxo-10,16-dioxa-1,5,8,19-tetrazatricyclo[15.2.2.12,5]docosa-12,17(21),18-triene-4-carboxamide?

(2R,4S,7S,12E)-7-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-21-naphthalen-2-yl-6,9,20-trioxo-10,16-dioxa-1,5,8,19-tetrazatricyclo[15.2.2.12,5]docosa-12,17(21),18-triene-4-carboxamide has a molecular weight of 786.91 g/mol, XLogP of 3.35, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,7S,12E)-7-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-21-naphthalen-2-yl-6,9,20-trioxo-10,16-dioxa-1,5,8,19-tetrazatricyclo[15.2.2.12,5]docosa-12,17(21),18-triene-4-carboxamide is sourced from PubChem (CID 42605581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).