(3R,5S,8S)-8-cyclohexyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-ethoxy-19-iodo-18-methoxy-13,13-dimethyl-7,10-dioxo-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

C42H56IN5O10S — CID 59280004

About (3R,5S,8S)-8-cyclohexyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-ethoxy-19-iodo-18-methoxy-13,13-dimethyl-7,10-dioxo-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-cyclohexyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-ethoxy-19-iodo-18-methoxy-13,13-dimethyl-7,10-dioxo-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 59280004) has the molecular formula C42H56IN5O10S and a molecular weight of 949.91 g/mol. Its IUPAC name is (3R,5S,8S)-8-cyclohexyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-ethoxy-19-iodo-18-methoxy-13,13-dimethyl-7,10-dioxo-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-cyclohexyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-ethoxy-19-iodo-18-methoxy-13,13-dimethyl-7,10-dioxo-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: 59280004
• Molecular Formula: C42H56IN5O10S
• Molecular Weight: 949.91 g/mol
• Exact Mass: 949.28
• IUPAC Name: (3R,5S,8S)-8-cyclohexyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-ethoxy-19-iodo-18-methoxy-13,13-dimethyl-7,10-dioxo-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](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc(OCC)nc3c(I)c1OC)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C42H56IN5O10S/c1-6-26-21-42(26,39(51)47-59(53,54)28-15-16-28)46-37(49)30-19-27-22-48(30)38(50)34(24-12-9-8-10-13-24)45-40(52)57-23-41(3,4)17-11-14-25-18-29-31(58-27)20-32(56-7-2)44-35(29)33(43)36(25)55-5/h6,18,20,24,26-28,30,34H,1,7-17,19,21-23H2,2-5H3,(H,45,52)(H,46,49)(H,47,51)/t26-,27+,30-,34-,42?/m0/s1
• InChIKey: DQVCATBCHQFTIC-CSSCMUOKSA-N
• XLogP: 5.30
• TPSA: 191.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.91
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8S)-8-cyclohexyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-ethoxy-19-iodo-18-methoxy-13,13-dimethyl-7,10-dioxo-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-cyclohexyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-ethoxy-19-iodo-18-methoxy-13,13-dimethyl-7,10-dioxo-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 59280004) is (3R,5S,8S)-8-cyclohexyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-ethoxy-19-iodo-18-methoxy-13,13-dimethyl-7,10-dioxo-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-cyclohexyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-ethoxy-19-iodo-18-methoxy-13,13-dimethyl-7,10-dioxo-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-cyclohexyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-ethoxy-19-iodo-18-methoxy-13,13-dimethyl-7,10-dioxo-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](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc(OCC)nc3c(I)c1OC)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (3R,5S,8S)-8-cyclohexyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-ethoxy-19-iodo-18-methoxy-13,13-dimethyl-7,10-dioxo-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 DQVCATBCHQFTIC-CSSCMUOKSA-N. The full InChI is InChI=1S/C42H56IN5O10S/c1-6-26-21-42(26,39(51)47-59(53,54)28-15-16-28)46-37(49)30-19-27-22-48(30)38(50)34(24-12-9-8-10-13-24)45-40(52)57-23-41(3,4)17-11-14-25-18-29-31(58-27)20-32(56-7-2)44-35(29)33(43)36(25)55-5/h6,18,20,24,26-28,30,34H,1,7-17,19,21-23H2,2-5H3,(H,45,52)(H,46,49)(H,47,51)/t26-,27+,30-,34-,42?/m0/s1.

What are the key properties of (3R,5S,8S)-8-cyclohexyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-ethoxy-19-iodo-18-methoxy-13,13-dimethyl-7,10-dioxo-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-cyclohexyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-ethoxy-19-iodo-18-methoxy-13,13-dimethyl-7,10-dioxo-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 949.91 g/mol, XLogP of 5.30, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,8S)-8-cyclohexyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-ethoxy-19-iodo-18-methoxy-13,13-dimethyl-7,10-dioxo-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 59280004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).