(4R,6S,9S)-9-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,8,11-trioxo-3,12-dioxa-1,7,10-triazatetracyclo[20.3.1.14,7.018,23]heptacosa-16,18,20,22-tetraene-6-carboxamide

C36H47N5O9S — CID 90967616

About (4R,6S,9S)-9-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,8,11-trioxo-3,12-dioxa-1,7,10-triazatetracyclo[20.3.1.14,7.018,23]heptacosa-16,18,20,22-tetraene-6-carboxamide

(4R,6S,9S)-9-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,8,11-trioxo-3,12-dioxa-1,7,10-triazatetracyclo[20.3.1.14,7.018,23]heptacosa-16,18,20,22-tetraene-6-carboxamide (PubChem CID 90967616) has the molecular formula C36H47N5O9S and a molecular weight of 725.87 g/mol. Its IUPAC name is (4R,6S,9S)-9-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,8,11-trioxo-3,12-dioxa-1,7,10-triazatetracyclo[20.3.1.14,7.018,23]heptacosa-16,18,20,22-tetraene-6-carboxamide.

Molecular Properties

• Compound Name: (4R,6S,9S)-9-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,8,11-trioxo-3,12-dioxa-1,7,10-triazatetracyclo[20.3.1.14,7.018,23]heptacosa-16,18,20,22-tetraene-6-carboxamide
• PubChem CID: 90967616
• Molecular Formula: C36H47N5O9S
• Molecular Weight: 725.87 g/mol
• Exact Mass: 725.31
• IUPAC Name: (4R,6S,9S)-9-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,8,11-trioxo-3,12-dioxa-1,7,10-triazatetracyclo[20.3.1.14,7.018,23]heptacosa-16,18,20,22-tetraene-6-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](CCCC)NC(=O)OCCCC=Cc1cccc3c1CCN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C36H47N5O9S/c1-3-5-13-29-32(43)41-22-26(19-30(41)31(42)38-36(20-25(36)4-2)33(44)39-51(47,48)27-14-15-27)50-35(46)40-17-16-28-23(11-9-12-24(28)21-40)10-7-6-8-18-49-34(45)37-29/h4,7,9-12,25-27,29-30H,2-3,5-6,8,13-22H2,1H3,(H,37,45)(H,38,42)(H,39,44)/t25-,26-,29+,30+,36-/m1/s1
• InChIKey: TUPJPSGWABQOIR-OYQICFEYSA-N
• XLogP: 2.91
• TPSA: 180.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	725.87
LogP ≤ 5	2.91
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 (4R,6S,9S)-9-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,8,11-trioxo-3,12-dioxa-1,7,10-triazatetracyclo[20.3.1.14,7.018,23]heptacosa-16,18,20,22-tetraene-6-carboxamide?

The IUPAC name of (4R,6S,9S)-9-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,8,11-trioxo-3,12-dioxa-1,7,10-triazatetracyclo[20.3.1.14,7.018,23]heptacosa-16,18,20,22-tetraene-6-carboxamide (CID 90967616) is (4R,6S,9S)-9-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,8,11-trioxo-3,12-dioxa-1,7,10-triazatetracyclo[20.3.1.14,7.018,23]heptacosa-16,18,20,22-tetraene-6-carboxamide.

What is the SMILES notation for (4R,6S,9S)-9-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,8,11-trioxo-3,12-dioxa-1,7,10-triazatetracyclo[20.3.1.14,7.018,23]heptacosa-16,18,20,22-tetraene-6-carboxamide?

The canonical SMILES for (4R,6S,9S)-9-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,8,11-trioxo-3,12-dioxa-1,7,10-triazatetracyclo[20.3.1.14,7.018,23]heptacosa-16,18,20,22-tetraene-6-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](CCCC)NC(=O)OCCCC=Cc1cccc3c1CCN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (4R,6S,9S)-9-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,8,11-trioxo-3,12-dioxa-1,7,10-triazatetracyclo[20.3.1.14,7.018,23]heptacosa-16,18,20,22-tetraene-6-carboxamide?

The InChIKey is TUPJPSGWABQOIR-OYQICFEYSA-N. The full InChI is InChI=1S/C36H47N5O9S/c1-3-5-13-29-32(43)41-22-26(19-30(41)31(42)38-36(20-25(36)4-2)33(44)39-51(47,48)27-14-15-27)50-35(46)40-17-16-28-23(11-9-12-24(28)21-40)10-7-6-8-18-49-34(45)37-29/h4,7,9-12,25-27,29-30H,2-3,5-6,8,13-22H2,1H3,(H,37,45)(H,38,42)(H,39,44)/t25-,26-,29+,30+,36-/m1/s1.

What are the key properties of (4R,6S,9S)-9-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,8,11-trioxo-3,12-dioxa-1,7,10-triazatetracyclo[20.3.1.14,7.018,23]heptacosa-16,18,20,22-tetraene-6-carboxamide?

(4R,6S,9S)-9-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,8,11-trioxo-3,12-dioxa-1,7,10-triazatetracyclo[20.3.1.14,7.018,23]heptacosa-16,18,20,22-tetraene-6-carboxamide has a molecular weight of 725.87 g/mol, XLogP of 2.91, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6S,9S)-9-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,8,11-trioxo-3,12-dioxa-1,7,10-triazatetracyclo[20.3.1.14,7.018,23]heptacosa-16,18,20,22-tetraene-6-carboxamide is sourced from PubChem (CID 90967616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).