(3R,5S,8S)-8-cyclopentyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-22-(thiophen-3-ylmethoxy)-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide

C44H55N5O10S2 — CID 59280002

About (3R,5S,8S)-8-cyclopentyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-22-(thiophen-3-ylmethoxy)-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide

(3R,5S,8S)-8-cyclopentyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-22-(thiophen-3-ylmethoxy)-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide (PubChem CID 59280002) has the molecular formula C44H55N5O10S2 and a molecular weight of 878.08 g/mol. Its IUPAC name is (3R,5S,8S)-8-cyclopentyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-22-(thiophen-3-ylmethoxy)-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide.

Molecular Properties

• Compound Name: (3R,5S,8S)-8-cyclopentyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-22-(thiophen-3-ylmethoxy)-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide
• PubChem CID: 59280002
• Molecular Formula: C44H55N5O10S2
• Molecular Weight: 878.08 g/mol
• Exact Mass: 877.34
• IUPAC Name: (3R,5S,8S)-8-cyclopentyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-22-(thiophen-3-ylmethoxy)-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide
• SMILES: C=C[C@H]1CC1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc(OCc4ccsc4)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C44H55N5O10S2/c1-5-29-21-44(29,41(52)48-61(54,55)31-12-13-31)47-39(50)34-18-30-22-49(34)40(51)38(27-9-6-7-10-27)46-42(53)58-25-43(2,3)15-8-11-28-17-32-33(19-35(28)56-4)45-37(20-36(32)59-30)57-23-26-14-16-60-24-26/h5,14,16-17,19-20,24,27,29-31,34,38H,1,6-13,15,18,21-23,25H2,2-4H3,(H,46,53)(H,47,50)(H,48,52)/t29-,30+,34-,38-,44?/m0/s1
• InChIKey: XZXDHLFWXXCFCA-VUOUEJIRSA-N
• XLogP: 5.55
• TPSA: 191.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.08
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8S)-8-cyclopentyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-22-(thiophen-3-ylmethoxy)-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide?

The IUPAC name of (3R,5S,8S)-8-cyclopentyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-22-(thiophen-3-ylmethoxy)-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide (CID 59280002) is (3R,5S,8S)-8-cyclopentyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-22-(thiophen-3-ylmethoxy)-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide.

What is the SMILES notation for (3R,5S,8S)-8-cyclopentyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-22-(thiophen-3-ylmethoxy)-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide?

The canonical SMILES for (3R,5S,8S)-8-cyclopentyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-22-(thiophen-3-ylmethoxy)-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide is C=C[C@H]1CC1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc(OCc4ccsc4)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (3R,5S,8S)-8-cyclopentyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-22-(thiophen-3-ylmethoxy)-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide?

The InChIKey is XZXDHLFWXXCFCA-VUOUEJIRSA-N. The full InChI is InChI=1S/C44H55N5O10S2/c1-5-29-21-44(29,41(52)48-61(54,55)31-12-13-31)47-39(50)34-18-30-22-49(34)40(51)38(27-9-6-7-10-27)46-42(53)58-25-43(2,3)15-8-11-28-17-32-33(19-35(28)56-4)45-37(20-36(32)59-30)57-23-26-14-16-60-24-26/h5,14,16-17,19-20,24,27,29-31,34,38H,1,6-13,15,18,21-23,25H2,2-4H3,(H,46,53)(H,47,50)(H,48,52)/t29-,30+,34-,38-,44?/m0/s1.

What are the key properties of (3R,5S,8S)-8-cyclopentyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-22-(thiophen-3-ylmethoxy)-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide?

(3R,5S,8S)-8-cyclopentyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-22-(thiophen-3-ylmethoxy)-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide has a molecular weight of 878.08 g/mol, XLogP of 5.55, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,8S)-8-cyclopentyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-22-(thiophen-3-ylmethoxy)-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide is sourced from PubChem (CID 59280002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).