(1R,13E,24S,27S)-24-cyclohexyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-22,25-dioxo-2,18-dioxa-4,21,23,26-tetrazapentacyclo[24.2.1.119,21.03,12.05,10]triaconta-3(12),4,6,8,10,13-hexaene-27-carboxamide

C41H52N6O9S — CID 130348025

About (1R,13E,24S,27S)-24-cyclohexyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-22,25-dioxo-2,18-dioxa-4,21,23,26-tetrazapentacyclo[24.2.1.119,21.03,12.05,10]triaconta-3(12),4,6,8,10,13-hexaene-27-carboxamide

(1R,13E,24S,27S)-24-cyclohexyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-22,25-dioxo-2,18-dioxa-4,21,23,26-tetrazapentacyclo[24.2.1.119,21.03,12.05,10]triaconta-3(12),4,6,8,10,13-hexaene-27-carboxamide (PubChem CID 130348025) has the molecular formula C41H52N6O9S and a molecular weight of 804.97 g/mol. Its IUPAC name is (1R,13E,24S,27S)-24-cyclohexyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-22,25-dioxo-2,18-dioxa-4,21,23,26-tetrazapentacyclo[24.2.1.119,21.03,12.05,10]triaconta-3(12),4,6,8,10,13-hexaene-27-carboxamide.

Molecular Properties

• Compound Name: (1R,13E,24S,27S)-24-cyclohexyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-22,25-dioxo-2,18-dioxa-4,21,23,26-tetrazapentacyclo[24.2.1.119,21.03,12.05,10]triaconta-3(12),4,6,8,10,13-hexaene-27-carboxamide
• PubChem CID: 130348025
• Molecular Formula: C41H52N6O9S
• Molecular Weight: 804.97 g/mol
• Exact Mass: 804.35
• IUPAC Name: (1R,13E,24S,27S)-24-cyclohexyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-22,25-dioxo-2,18-dioxa-4,21,23,26-tetrazapentacyclo[24.2.1.119,21.03,12.05,10]triaconta-3(12),4,6,8,10,13-hexaene-27-carboxamide
• SMILES: C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)N1CC(C1)OCCC/C=C/c1cc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C41H52N6O9S/c1-3-28-21-41(28,39(50)45-57(52,53)32-15-16-32)44-36(48)34-20-30-24-47(34)38(49)35(25-10-6-4-7-11-25)43-40(51)46-22-31(23-46)55-17-9-5-8-12-27-18-26-13-14-29(54-2)19-33(26)42-37(27)56-30/h3,8,12-14,18-19,25,28,30-32,34-35H,1,4-7,9-11,15-17,20-24H2,2H3,(H,43,51)(H,44,48)(H,45,50)/b12-8+/t28?,30-,34+,35+,41-/m1/s1
• InChIKey: FUXALMXAVKDXOT-AHJMGVCKSA-N
• XLogP: 3.43
• TPSA: 185.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	804.97
LogP ≤ 5	3.43
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 (1R,13E,24S,27S)-24-cyclohexyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-22,25-dioxo-2,18-dioxa-4,21,23,26-tetrazapentacyclo[24.2.1.119,21.03,12.05,10]triaconta-3(12),4,6,8,10,13-hexaene-27-carboxamide?

The IUPAC name of (1R,13E,24S,27S)-24-cyclohexyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-22,25-dioxo-2,18-dioxa-4,21,23,26-tetrazapentacyclo[24.2.1.119,21.03,12.05,10]triaconta-3(12),4,6,8,10,13-hexaene-27-carboxamide (CID 130348025) is (1R,13E,24S,27S)-24-cyclohexyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-22,25-dioxo-2,18-dioxa-4,21,23,26-tetrazapentacyclo[24.2.1.119,21.03,12.05,10]triaconta-3(12),4,6,8,10,13-hexaene-27-carboxamide.

What is the SMILES notation for (1R,13E,24S,27S)-24-cyclohexyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-22,25-dioxo-2,18-dioxa-4,21,23,26-tetrazapentacyclo[24.2.1.119,21.03,12.05,10]triaconta-3(12),4,6,8,10,13-hexaene-27-carboxamide?

The canonical SMILES for (1R,13E,24S,27S)-24-cyclohexyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-22,25-dioxo-2,18-dioxa-4,21,23,26-tetrazapentacyclo[24.2.1.119,21.03,12.05,10]triaconta-3(12),4,6,8,10,13-hexaene-27-carboxamide is C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)N1CC(C1)OCCC/C=C/c1cc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,13E,24S,27S)-24-cyclohexyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-22,25-dioxo-2,18-dioxa-4,21,23,26-tetrazapentacyclo[24.2.1.119,21.03,12.05,10]triaconta-3(12),4,6,8,10,13-hexaene-27-carboxamide?

The InChIKey is FUXALMXAVKDXOT-AHJMGVCKSA-N. The full InChI is InChI=1S/C41H52N6O9S/c1-3-28-21-41(28,39(50)45-57(52,53)32-15-16-32)44-36(48)34-20-30-24-47(34)38(49)35(25-10-6-4-7-11-25)43-40(51)46-22-31(23-46)55-17-9-5-8-12-27-18-26-13-14-29(54-2)19-33(26)42-37(27)56-30/h3,8,12-14,18-19,25,28,30-32,34-35H,1,4-7,9-11,15-17,20-24H2,2H3,(H,43,51)(H,44,48)(H,45,50)/b12-8+/t28?,30-,34+,35+,41-/m1/s1.

What are the key properties of (1R,13E,24S,27S)-24-cyclohexyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-22,25-dioxo-2,18-dioxa-4,21,23,26-tetrazapentacyclo[24.2.1.119,21.03,12.05,10]triaconta-3(12),4,6,8,10,13-hexaene-27-carboxamide?

(1R,13E,24S,27S)-24-cyclohexyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-22,25-dioxo-2,18-dioxa-4,21,23,26-tetrazapentacyclo[24.2.1.119,21.03,12.05,10]triaconta-3(12),4,6,8,10,13-hexaene-27-carboxamide has a molecular weight of 804.97 g/mol, XLogP of 3.43, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,13E,24S,27S)-24-cyclohexyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-22,25-dioxo-2,18-dioxa-4,21,23,26-tetrazapentacyclo[24.2.1.119,21.03,12.05,10]triaconta-3(12),4,6,8,10,13-hexaene-27-carboxamide is sourced from PubChem (CID 130348025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).