(3R,5S,16E)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,24-triazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxamide

C39H49N5O8S — CID 143403786

About (3R,5S,16E)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,24-triazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxamide

(3R,5S,16E)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,24-triazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxamide (PubChem CID 143403786) has the molecular formula C39H49N5O8S and a molecular weight of 747.92 g/mol. Its IUPAC name is (3R,5S,16E)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,24-triazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxamide.

Molecular Properties

• Compound Name: (3R,5S,16E)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,24-triazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxamide
• PubChem CID: 143403786
• Molecular Formula: C39H49N5O8S
• Molecular Weight: 747.92 g/mol
• Exact Mass: 747.33
• IUPAC Name: (3R,5S,16E)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,24-triazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)C(C1CCCC1)NC(=O)OCC(C)(C)CC/C=C\c1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C39H49N5O8S/c1-4-27-21-39(27,36(47)43-53(49,50)29-14-15-29)42-33(45)31-20-28-22-44(31)35(46)32(26-10-5-6-11-26)41-37(48)51-23-38(2,3)17-8-7-9-24-12-13-25-16-18-40-34(52-28)30(25)19-24/h4,7,9,12-13,16,18-19,26-29,31-32H,1,5-6,8,10-11,14-15,17,20-23H2,2-3H3,(H,41,48)(H,42,45)(H,43,47)/b9-7-/t27-,28-,31+,32?,39-/m1/s1
• InChIKey: BGJHGLZMIIZUOQ-KXAPWPGISA-N
• XLogP: 4.37
• TPSA: 173.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	747.92
LogP ≤ 5	4.37
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 (3R,5S,16E)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,24-triazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxamide?

The IUPAC name of (3R,5S,16E)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,24-triazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxamide (CID 143403786) is (3R,5S,16E)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,24-triazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxamide.

What is the SMILES notation for (3R,5S,16E)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,24-triazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxamide?

The canonical SMILES for (3R,5S,16E)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,24-triazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)C(C1CCCC1)NC(=O)OCC(C)(C)CC/C=C\c1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (3R,5S,16E)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,24-triazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxamide?

The InChIKey is BGJHGLZMIIZUOQ-KXAPWPGISA-N. The full InChI is InChI=1S/C39H49N5O8S/c1-4-27-21-39(27,36(47)43-53(49,50)29-14-15-29)42-33(45)31-20-28-22-44(31)35(46)32(26-10-5-6-11-26)41-37(48)51-23-38(2,3)17-8-7-9-24-12-13-25-16-18-40-34(52-28)30(25)19-24/h4,7,9,12-13,16,18-19,26-29,31-32H,1,5-6,8,10-11,14-15,17,20-23H2,2-3H3,(H,41,48)(H,42,45)(H,43,47)/b9-7-/t27-,28-,31+,32?,39-/m1/s1.

What are the key properties of (3R,5S,16E)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,24-triazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxamide?

(3R,5S,16E)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,24-triazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxamide has a molecular weight of 747.92 g/mol, XLogP of 4.37, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,16E)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,24-triazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxamide is sourced from PubChem (CID 143403786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).