(4S,7S,14E)-7-tert-butyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10-methyl-6,9,21-trioxo-18-quinolin-7-yl-1,5,8,10,20-pentazatricyclo[15.3.1.12,5]docosa-14,17,19-triene-4-carboxamide

C41H50N8O7S — CID 42606150

About (4S,7S,14E)-7-tert-butyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10-methyl-6,9,21-trioxo-18-quinolin-7-yl-1,5,8,10,20-pentazatricyclo[15.3.1.12,5]docosa-14,17,19-triene-4-carboxamide

(4S,7S,14E)-7-tert-butyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10-methyl-6,9,21-trioxo-18-quinolin-7-yl-1,5,8,10,20-pentazatricyclo[15.3.1.12,5]docosa-14,17,19-triene-4-carboxamide (PubChem CID 42606150) has the molecular formula C41H50N8O7S and a molecular weight of 798.97 g/mol. Its IUPAC name is (4S,7S,14E)-7-tert-butyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10-methyl-6,9,21-trioxo-18-quinolin-7-yl-1,5,8,10,20-pentazatricyclo[15.3.1.12,5]docosa-14,17,19-triene-4-carboxamide.

Molecular Properties

• Compound Name: (4S,7S,14E)-7-tert-butyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10-methyl-6,9,21-trioxo-18-quinolin-7-yl-1,5,8,10,20-pentazatricyclo[15.3.1.12,5]docosa-14,17,19-triene-4-carboxamide
• PubChem CID: 42606150
• Molecular Formula: C41H50N8O7S
• Molecular Weight: 798.97 g/mol
• Exact Mass: 798.35
• IUPAC Name: (4S,7S,14E)-7-tert-butyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10-methyl-6,9,21-trioxo-18-quinolin-7-yl-1,5,8,10,20-pentazatricyclo[15.3.1.12,5]docosa-14,17,19-triene-4-carboxamide
• SMILES: C=C[C@@H]1CC1(NC(=O)[C@@H]1CC2CN1C(=O)[C@H](C(C)(C)C)NC(=O)N(C)CCC/C=C/Cc1c(-c3ccc4cccnc4c3)cnn2c1=O)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C41H50N8O7S/c1-6-27-22-41(27,38(53)46-57(55,56)29-16-17-29)45-35(50)33-21-28-24-48(33)37(52)34(40(2,3)4)44-39(54)47(5)19-10-8-7-9-13-30-31(23-43-49(28)36(30)51)26-15-14-25-12-11-18-42-32(25)20-26/h6-7,9,11-12,14-15,18,20,23,27-29,33-34H,1,8,10,13,16-17,19,21-22,24H2,2-5H3,(H,44,54)(H,45,50)(H,46,53)/b9-7+/t27-,28?,33+,34-,41?/m1/s1
• InChIKey: HEOKVLWCLVBOHK-WHTGJURASA-N
• XLogP: 3.22
• TPSA: 192.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	798.97
LogP ≤ 5	3.22
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 (4S,7S,14E)-7-tert-butyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10-methyl-6,9,21-trioxo-18-quinolin-7-yl-1,5,8,10,20-pentazatricyclo[15.3.1.12,5]docosa-14,17,19-triene-4-carboxamide?

The IUPAC name of (4S,7S,14E)-7-tert-butyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10-methyl-6,9,21-trioxo-18-quinolin-7-yl-1,5,8,10,20-pentazatricyclo[15.3.1.12,5]docosa-14,17,19-triene-4-carboxamide (CID 42606150) is (4S,7S,14E)-7-tert-butyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10-methyl-6,9,21-trioxo-18-quinolin-7-yl-1,5,8,10,20-pentazatricyclo[15.3.1.12,5]docosa-14,17,19-triene-4-carboxamide.

What is the SMILES notation for (4S,7S,14E)-7-tert-butyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10-methyl-6,9,21-trioxo-18-quinolin-7-yl-1,5,8,10,20-pentazatricyclo[15.3.1.12,5]docosa-14,17,19-triene-4-carboxamide?

The canonical SMILES for (4S,7S,14E)-7-tert-butyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10-methyl-6,9,21-trioxo-18-quinolin-7-yl-1,5,8,10,20-pentazatricyclo[15.3.1.12,5]docosa-14,17,19-triene-4-carboxamide is C=C[C@@H]1CC1(NC(=O)[C@@H]1CC2CN1C(=O)[C@H](C(C)(C)C)NC(=O)N(C)CCC/C=C/Cc1c(-c3ccc4cccnc4c3)cnn2c1=O)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (4S,7S,14E)-7-tert-butyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10-methyl-6,9,21-trioxo-18-quinolin-7-yl-1,5,8,10,20-pentazatricyclo[15.3.1.12,5]docosa-14,17,19-triene-4-carboxamide?

The InChIKey is HEOKVLWCLVBOHK-WHTGJURASA-N. The full InChI is InChI=1S/C41H50N8O7S/c1-6-27-22-41(27,38(53)46-57(55,56)29-16-17-29)45-35(50)33-21-28-24-48(33)37(52)34(40(2,3)4)44-39(54)47(5)19-10-8-7-9-13-30-31(23-43-49(28)36(30)51)26-15-14-25-12-11-18-42-32(25)20-26/h6-7,9,11-12,14-15,18,20,23,27-29,33-34H,1,8,10,13,16-17,19,21-22,24H2,2-5H3,(H,44,54)(H,45,50)(H,46,53)/b9-7+/t27-,28?,33+,34-,41?/m1/s1.

What are the key properties of (4S,7S,14E)-7-tert-butyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10-methyl-6,9,21-trioxo-18-quinolin-7-yl-1,5,8,10,20-pentazatricyclo[15.3.1.12,5]docosa-14,17,19-triene-4-carboxamide?

(4S,7S,14E)-7-tert-butyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10-methyl-6,9,21-trioxo-18-quinolin-7-yl-1,5,8,10,20-pentazatricyclo[15.3.1.12,5]docosa-14,17,19-triene-4-carboxamide has a molecular weight of 798.97 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S,14E)-7-tert-butyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-10-methyl-6,9,21-trioxo-18-quinolin-7-yl-1,5,8,10,20-pentazatricyclo[15.3.1.12,5]docosa-14,17,19-triene-4-carboxamide is sourced from PubChem (CID 42606150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).