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

C48H61N5O9S — CID 25026852

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

(3R,5S,8S)-8-cyclohexyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-22-(2-phenylethyl)-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(24),17(25),18,20,22-pentaene-5-carboxamide (PubChem CID 25026852) has the molecular formula C48H61N5O9S and a molecular weight of 884.11 g/mol. Its IUPAC name is (3R,5S,8S)-8-cyclohexyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-22-(2-phenylethyl)-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(24),17(25),18,20,22-pentaene-5-carboxamide.

Molecular Properties

• Compound Name: (3R,5S,8S)-8-cyclohexyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-22-(2-phenylethyl)-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(24),17(25),18,20,22-pentaene-5-carboxamide
• PubChem CID: 25026852
• Molecular Formula: C48H61N5O9S
• Molecular Weight: 884.11 g/mol
• Exact Mass: 883.42
• IUPAC Name: (3R,5S,8S)-8-cyclohexyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-22-(2-phenylethyl)-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(24),17(25),18,20,22-pentaene-5-carboxamide
• SMILES: C=C[C@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc(CCc4ccccc4)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C48H61N5O9S/c1-5-33-27-48(33,45(56)52-63(58,59)36-20-21-36)51-43(54)39-25-35-28-53(39)44(55)42(31-15-10-7-11-16-31)50-46(57)61-29-47(2,3)22-12-17-32-23-37-38(26-40(32)60-4)49-34(24-41(37)62-35)19-18-30-13-8-6-9-14-30/h5-6,8-9,13-14,23-24,26,31,33,35-36,39,42H,1,7,10-12,15-22,25,27-29H2,2-4H3,(H,50,57)(H,51,54)(H,52,56)/t33-,35+,39-,42-,48-/m0/s1
• InChIKey: YPLMZYZBJGKGCZ-PJMPVUBLSA-N
• XLogP: 6.08
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.11
LogP ≤ 5	6.08
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)-8-cyclohexyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-22-(2-phenylethyl)-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(24),17(25),18,20,22-pentaene-5-carboxamide?

The IUPAC name of (3R,5S,8S)-8-cyclohexyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-22-(2-phenylethyl)-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(24),17(25),18,20,22-pentaene-5-carboxamide (CID 25026852) is (3R,5S,8S)-8-cyclohexyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-22-(2-phenylethyl)-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(24),17(25),18,20,22-pentaene-5-carboxamide.

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

The canonical SMILES for (3R,5S,8S)-8-cyclohexyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-22-(2-phenylethyl)-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(24),17(25),18,20,22-pentaene-5-carboxamide is C=C[C@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc(CCc4ccccc4)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1.

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

The InChIKey is YPLMZYZBJGKGCZ-PJMPVUBLSA-N. The full InChI is InChI=1S/C48H61N5O9S/c1-5-33-27-48(33,45(56)52-63(58,59)36-20-21-36)51-43(54)39-25-35-28-53(39)44(55)42(31-15-10-7-11-16-31)50-46(57)61-29-47(2,3)22-12-17-32-23-37-38(26-40(32)60-4)49-34(24-41(37)62-35)19-18-30-13-8-6-9-14-30/h5-6,8-9,13-14,23-24,26,31,33,35-36,39,42H,1,7,10-12,15-22,25,27-29H2,2-4H3,(H,50,57)(H,51,54)(H,52,56)/t33-,35+,39-,42-,48-/m0/s1.

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

(3R,5S,8S)-8-cyclohexyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-22-(2-phenylethyl)-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(24),17(25),18,20,22-pentaene-5-carboxamide has a molecular weight of 884.11 g/mol, XLogP of 6.08, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,8S)-8-cyclohexyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-22-(2-phenylethyl)-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(24),17(25),18,20,22-pentaene-5-carboxamide is sourced from PubChem (CID 25026852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).