(3R,5S,8S,16E)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-23-ethoxy-19-methoxy-7,10-dioxo-2,11-dioxa-6,9,22-triazapentacyclo[16.6.2.13,6.112,14.021,25]octacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxamide

C41H51N5O10S — CID 71452210

About (3R,5S,8S,16E)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-23-ethoxy-19-methoxy-7,10-dioxo-2,11-dioxa-6,9,22-triazapentacyclo[16.6.2.13,6.112,14.021,25]octacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxamide

(3R,5S,8S,16E)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-23-ethoxy-19-methoxy-7,10-dioxo-2,11-dioxa-6,9,22-triazapentacyclo[16.6.2.13,6.112,14.021,25]octacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxamide (PubChem CID 71452210) has the molecular formula C41H51N5O10S and a molecular weight of 805.95 g/mol. Its IUPAC name is (3R,5S,8S,16E)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-23-ethoxy-19-methoxy-7,10-dioxo-2,11-dioxa-6,9,22-triazapentacyclo[16.6.2.13,6.112,14.021,25]octacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxamide.

Molecular Properties

• Compound Name: (3R,5S,8S,16E)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-23-ethoxy-19-methoxy-7,10-dioxo-2,11-dioxa-6,9,22-triazapentacyclo[16.6.2.13,6.112,14.021,25]octacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxamide
• PubChem CID: 71452210
• Molecular Formula: C41H51N5O10S
• Molecular Weight: 805.95 g/mol
• Exact Mass: 805.34
• IUPAC Name: (3R,5S,8S,16E)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-23-ethoxy-19-methoxy-7,10-dioxo-2,11-dioxa-6,9,22-triazapentacyclo[16.6.2.13,6.112,14.021,25]octacosa-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@H](C1CCCC1)NC(=O)OC1CC(C/C=C\c3cc4c(cc(OCC)nc4cc3OC)O2)C1)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C41H51N5O10S/c1-4-26-21-41(26,39(49)45-57(51,52)29-13-14-29)44-37(47)32-18-28-22-46(32)38(48)36(24-10-6-7-11-24)43-40(50)56-27-15-23(16-27)9-8-12-25-17-30-31(19-33(25)53-3)42-35(54-5-2)20-34(30)55-28/h4,8,12,17,19-20,23-24,26-29,32,36H,1,5-7,9-11,13-16,18,21-22H2,2-3H3,(H,43,50)(H,44,47)(H,45,49)/b12-8-/t23?,26-,27?,28-,32+,36+,41-/m1/s1
• InChIKey: SAFCWFUVDASITC-UAXGHWMHSA-N
• XLogP: 4.14
• TPSA: 191.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.95
LogP ≤ 5	4.14
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 (3R,5S,8S,16E)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-23-ethoxy-19-methoxy-7,10-dioxo-2,11-dioxa-6,9,22-triazapentacyclo[16.6.2.13,6.112,14.021,25]octacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxamide?

The IUPAC name of (3R,5S,8S,16E)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-23-ethoxy-19-methoxy-7,10-dioxo-2,11-dioxa-6,9,22-triazapentacyclo[16.6.2.13,6.112,14.021,25]octacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxamide (CID 71452210) is (3R,5S,8S,16E)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-23-ethoxy-19-methoxy-7,10-dioxo-2,11-dioxa-6,9,22-triazapentacyclo[16.6.2.13,6.112,14.021,25]octacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxamide.

What is the SMILES notation for (3R,5S,8S,16E)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-23-ethoxy-19-methoxy-7,10-dioxo-2,11-dioxa-6,9,22-triazapentacyclo[16.6.2.13,6.112,14.021,25]octacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxamide?

The canonical SMILES for (3R,5S,8S,16E)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-23-ethoxy-19-methoxy-7,10-dioxo-2,11-dioxa-6,9,22-triazapentacyclo[16.6.2.13,6.112,14.021,25]octacosa-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@H](C1CCCC1)NC(=O)OC1CC(C/C=C\c3cc4c(cc(OCC)nc4cc3OC)O2)C1)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (3R,5S,8S,16E)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-23-ethoxy-19-methoxy-7,10-dioxo-2,11-dioxa-6,9,22-triazapentacyclo[16.6.2.13,6.112,14.021,25]octacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxamide?

The InChIKey is SAFCWFUVDASITC-UAXGHWMHSA-N. The full InChI is InChI=1S/C41H51N5O10S/c1-4-26-21-41(26,39(49)45-57(51,52)29-13-14-29)44-37(47)32-18-28-22-46(32)38(48)36(24-10-6-7-11-24)43-40(50)56-27-15-23(16-27)9-8-12-25-17-30-31(19-33(25)53-3)42-35(54-5-2)20-34(30)55-28/h4,8,12,17,19-20,23-24,26-29,32,36H,1,5-7,9-11,13-16,18,21-22H2,2-3H3,(H,43,50)(H,44,47)(H,45,49)/b12-8-/t23?,26-,27?,28-,32+,36+,41-/m1/s1.

What are the key properties of (3R,5S,8S,16E)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-23-ethoxy-19-methoxy-7,10-dioxo-2,11-dioxa-6,9,22-triazapentacyclo[16.6.2.13,6.112,14.021,25]octacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxamide?

(3R,5S,8S,16E)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-23-ethoxy-19-methoxy-7,10-dioxo-2,11-dioxa-6,9,22-triazapentacyclo[16.6.2.13,6.112,14.021,25]octacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxamide has a molecular weight of 805.95 g/mol, XLogP of 4.14, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,8S,16E)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-23-ethoxy-19-methoxy-7,10-dioxo-2,11-dioxa-6,9,22-triazapentacyclo[16.6.2.13,6.112,14.021,25]octacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxamide is sourced from PubChem (CID 71452210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).