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

C41H49N7O8S — CID 42607079

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

(2R,4S,7S,12E)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8,16-dimethyl-21-naphthalen-1-yl-6,9,20-trioxo-7-propan-2-yl-10-oxa-1,5,8,16,19-pentazatricyclo[15.2.2.12,5]docosa-12,17(21),18-triene-4-carboxamide (PubChem CID 42607079) has the molecular formula C41H49N7O8S and a molecular weight of 799.95 g/mol. Its IUPAC name is (2R,4S,7S,12E)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8,16-dimethyl-21-naphthalen-1-yl-6,9,20-trioxo-7-propan-2-yl-10-oxa-1,5,8,16,19-pentazatricyclo[15.2.2.12,5]docosa-12,17(21),18-triene-4-carboxamide.

Molecular Properties

• Compound Name: (2R,4S,7S,12E)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8,16-dimethyl-21-naphthalen-1-yl-6,9,20-trioxo-7-propan-2-yl-10-oxa-1,5,8,16,19-pentazatricyclo[15.2.2.12,5]docosa-12,17(21),18-triene-4-carboxamide
• PubChem CID: 42607079
• Molecular Formula: C41H49N7O8S
• Molecular Weight: 799.95 g/mol
• Exact Mass: 799.34
• IUPAC Name: (2R,4S,7S,12E)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8,16-dimethyl-21-naphthalen-1-yl-6,9,20-trioxo-7-propan-2-yl-10-oxa-1,5,8,16,19-pentazatricyclo[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)N(C)C(=O)OC/C=C/CCN(C)c1cnn2c(=O)c1-c1cccc2ccccc12)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C41H49N7O8S/c1-6-27-22-41(27,39(52)44-57(54,55)29-17-18-29)43-36(49)32-21-28-24-47(32)38(51)35(25(2)3)46(5)40(53)56-20-11-7-10-19-45(4)33-23-42-48(28)37(50)34(33)31-16-12-14-26-13-8-9-15-30(26)31/h6-9,11-16,23,25,27-29,32,35H,1,10,17-22,24H2,2-5H3,(H,43,49)(H,44,52)/b11-7+/t27?,28-,32+,35+,41?/m1/s1
• InChIKey: YNJRJIFMVZEUKX-IFPPDJTKSA-N
• XLogP: 3.36
• TPSA: 180.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.95
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
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)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8,16-dimethyl-21-naphthalen-1-yl-6,9,20-trioxo-7-propan-2-yl-10-oxa-1,5,8,16,19-pentazatricyclo[15.2.2.12,5]docosa-12,17(21),18-triene-4-carboxamide?

The IUPAC name of (2R,4S,7S,12E)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8,16-dimethyl-21-naphthalen-1-yl-6,9,20-trioxo-7-propan-2-yl-10-oxa-1,5,8,16,19-pentazatricyclo[15.2.2.12,5]docosa-12,17(21),18-triene-4-carboxamide (CID 42607079) is (2R,4S,7S,12E)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8,16-dimethyl-21-naphthalen-1-yl-6,9,20-trioxo-7-propan-2-yl-10-oxa-1,5,8,16,19-pentazatricyclo[15.2.2.12,5]docosa-12,17(21),18-triene-4-carboxamide.

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

The canonical SMILES for (2R,4S,7S,12E)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8,16-dimethyl-21-naphthalen-1-yl-6,9,20-trioxo-7-propan-2-yl-10-oxa-1,5,8,16,19-pentazatricyclo[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)N(C)C(=O)OC/C=C/CCN(C)c1cnn2c(=O)c1-c1cccc2ccccc12)C(=O)NS(=O)(=O)C1CC1.

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

The InChIKey is YNJRJIFMVZEUKX-IFPPDJTKSA-N. The full InChI is InChI=1S/C41H49N7O8S/c1-6-27-22-41(27,39(52)44-57(54,55)29-17-18-29)43-36(49)32-21-28-24-47(32)38(51)35(25(2)3)46(5)40(53)56-20-11-7-10-19-45(4)33-23-42-48(28)37(50)34(33)31-16-12-14-26-13-8-9-15-30(26)31/h6-9,11-16,23,25,27-29,32,35H,1,10,17-22,24H2,2-5H3,(H,43,49)(H,44,52)/b11-7+/t27?,28-,32+,35+,41?/m1/s1.

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

(2R,4S,7S,12E)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8,16-dimethyl-21-naphthalen-1-yl-6,9,20-trioxo-7-propan-2-yl-10-oxa-1,5,8,16,19-pentazatricyclo[15.2.2.12,5]docosa-12,17(21),18-triene-4-carboxamide has a molecular weight of 799.95 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,7S,12E)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8,16-dimethyl-21-naphthalen-1-yl-6,9,20-trioxo-7-propan-2-yl-10-oxa-1,5,8,16,19-pentazatricyclo[15.2.2.12,5]docosa-12,17(21),18-triene-4-carboxamide is sourced from PubChem (CID 42607079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).