(3R,5S,8S,12R,16S,18E)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-25-ethoxy-21-methoxy-11-methyl-7,10-dioxo-2-oxa-6,9,11,24-tetrazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-5-carboxamide

C43H56N6O9S — CID 71454012

About (3R,5S,8S,12R,16S,18E)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-25-ethoxy-21-methoxy-11-methyl-7,10-dioxo-2-oxa-6,9,11,24-tetrazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-5-carboxamide

(3R,5S,8S,12R,16S,18E)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-25-ethoxy-21-methoxy-11-methyl-7,10-dioxo-2-oxa-6,9,11,24-tetrazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-5-carboxamide (PubChem CID 71454012) has the molecular formula C43H56N6O9S and a molecular weight of 833.02 g/mol. Its IUPAC name is (3R,5S,8S,12R,16S,18E)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-25-ethoxy-21-methoxy-11-methyl-7,10-dioxo-2-oxa-6,9,11,24-tetrazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-5-carboxamide.

Molecular Properties

• Compound Name: (3R,5S,8S,12R,16S,18E)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-25-ethoxy-21-methoxy-11-methyl-7,10-dioxo-2-oxa-6,9,11,24-tetrazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-5-carboxamide
• PubChem CID: 71454012
• Molecular Formula: C43H56N6O9S
• Molecular Weight: 833.02 g/mol
• Exact Mass: 832.38
• IUPAC Name: (3R,5S,8S,12R,16S,18E)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-25-ethoxy-21-methoxy-11-methyl-7,10-dioxo-2-oxa-6,9,11,24-tetrazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-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)N(C)[C@@H]1CCC[C@H]1C/C=C\c1cc3c(cc(OCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C43H56N6O9S/c1-5-28-23-43(28,41(52)47-59(54,55)30-17-18-30)46-39(50)34-20-29-24-49(34)40(51)38(26-11-7-8-12-26)45-42(53)48(3)33-16-10-14-25(33)13-9-15-27-19-31-32(21-35(27)56-4)44-37(57-6-2)22-36(31)58-29/h5,9,15,19,21-22,25-26,28-30,33-34,38H,1,6-8,10-14,16-18,20,23-24H2,2-4H3,(H,45,53)(H,46,50)(H,47,52)/b15-9-/t25-,28-,29-,33-,34+,38+,43-/m1/s1
• InChIKey: AMHREMDNJWVSKV-FRNSULKOSA-N
• XLogP: 4.45
• TPSA: 185.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	833.02
LogP ≤ 5	4.45
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 (3R,5S,8S,12R,16S,18E)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-25-ethoxy-21-methoxy-11-methyl-7,10-dioxo-2-oxa-6,9,11,24-tetrazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-5-carboxamide?

The IUPAC name of (3R,5S,8S,12R,16S,18E)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-25-ethoxy-21-methoxy-11-methyl-7,10-dioxo-2-oxa-6,9,11,24-tetrazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-5-carboxamide (CID 71454012) is (3R,5S,8S,12R,16S,18E)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-25-ethoxy-21-methoxy-11-methyl-7,10-dioxo-2-oxa-6,9,11,24-tetrazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-5-carboxamide.

What is the SMILES notation for (3R,5S,8S,12R,16S,18E)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-25-ethoxy-21-methoxy-11-methyl-7,10-dioxo-2-oxa-6,9,11,24-tetrazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-5-carboxamide?

The canonical SMILES for (3R,5S,8S,12R,16S,18E)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-25-ethoxy-21-methoxy-11-methyl-7,10-dioxo-2-oxa-6,9,11,24-tetrazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-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)N(C)[C@@H]1CCC[C@H]1C/C=C\c1cc3c(cc(OCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (3R,5S,8S,12R,16S,18E)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-25-ethoxy-21-methoxy-11-methyl-7,10-dioxo-2-oxa-6,9,11,24-tetrazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-5-carboxamide?

The InChIKey is AMHREMDNJWVSKV-FRNSULKOSA-N. The full InChI is InChI=1S/C43H56N6O9S/c1-5-28-23-43(28,41(52)47-59(54,55)30-17-18-30)46-39(50)34-20-29-24-49(34)40(51)38(26-11-7-8-12-26)45-42(53)48(3)33-16-10-14-25(33)13-9-15-27-19-31-32(21-35(27)56-4)44-37(57-6-2)22-36(31)58-29/h5,9,15,19,21-22,25-26,28-30,33-34,38H,1,6-8,10-14,16-18,20,23-24H2,2-4H3,(H,45,53)(H,46,50)(H,47,52)/b15-9-/t25-,28-,29-,33-,34+,38+,43-/m1/s1.

What are the key properties of (3R,5S,8S,12R,16S,18E)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-25-ethoxy-21-methoxy-11-methyl-7,10-dioxo-2-oxa-6,9,11,24-tetrazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-5-carboxamide?

(3R,5S,8S,12R,16S,18E)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-25-ethoxy-21-methoxy-11-methyl-7,10-dioxo-2-oxa-6,9,11,24-tetrazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-5-carboxamide has a molecular weight of 833.02 g/mol, XLogP of 4.45, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,8S,12R,16S,18E)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-25-ethoxy-21-methoxy-11-methyl-7,10-dioxo-2-oxa-6,9,11,24-tetrazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-5-carboxamide is sourced from PubChem (CID 71454012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).