(1R,13E,19S,25S,28S)-25-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7-methoxy-23,26-dioxo-2,18-dioxa-4,22,24,27-tetrazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3(12),4,6,8,10,13-hexaene-28-carboxamide

C41H54N6O9S — CID 70897617

About (1R,13E,19S,25S,28S)-25-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7-methoxy-23,26-dioxo-2,18-dioxa-4,22,24,27-tetrazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3(12),4,6,8,10,13-hexaene-28-carboxamide

(1R,13E,19S,25S,28S)-25-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7-methoxy-23,26-dioxo-2,18-dioxa-4,22,24,27-tetrazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3(12),4,6,8,10,13-hexaene-28-carboxamide (PubChem CID 70897617) has the molecular formula C41H54N6O9S and a molecular weight of 806.98 g/mol. Its IUPAC name is (1R,13E,19S,25S,28S)-25-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7-methoxy-23,26-dioxo-2,18-dioxa-4,22,24,27-tetrazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3(12),4,6,8,10,13-hexaene-28-carboxamide.

Molecular Properties

• Compound Name: (1R,13E,19S,25S,28S)-25-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7-methoxy-23,26-dioxo-2,18-dioxa-4,22,24,27-tetrazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3(12),4,6,8,10,13-hexaene-28-carboxamide
• PubChem CID: 70897617
• Molecular Formula: C41H54N6O9S
• Molecular Weight: 806.98 g/mol
• Exact Mass: 806.37
• IUPAC Name: (1R,13E,19S,25S,28S)-25-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7-methoxy-23,26-dioxo-2,18-dioxa-4,22,24,27-tetrazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3(12),4,6,8,10,13-hexaene-28-carboxamide
• SMILES: CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)N1CC[C@@H](C1)OCCC/C=C/c1cc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C41H54N6O9S/c1-3-28-22-41(28,39(50)45-57(52,53)32-14-15-32)44-36(48)34-21-31-24-47(34)38(49)35(25-9-6-7-10-25)43-40(51)46-17-16-30(23-46)55-18-8-4-5-11-27-19-26-12-13-29(54-2)20-33(26)42-37(27)56-31/h5,11-13,19-20,25,28,30-32,34-35H,3-4,6-10,14-18,21-24H2,1-2H3,(H,43,51)(H,44,48)(H,45,50)/b11-5+/t28-,30+,31-,34+,35+,41-/m1/s1
• InChIKey: LJPVUBZJGJWMIT-GQGOJWALSA-N
• XLogP: 3.65
• 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	806.98
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1R,13E,19S,25S,28S)-25-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7-methoxy-23,26-dioxo-2,18-dioxa-4,22,24,27-tetrazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3(12),4,6,8,10,13-hexaene-28-carboxamide?

The IUPAC name of (1R,13E,19S,25S,28S)-25-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7-methoxy-23,26-dioxo-2,18-dioxa-4,22,24,27-tetrazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3(12),4,6,8,10,13-hexaene-28-carboxamide (CID 70897617) is (1R,13E,19S,25S,28S)-25-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7-methoxy-23,26-dioxo-2,18-dioxa-4,22,24,27-tetrazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3(12),4,6,8,10,13-hexaene-28-carboxamide.

What is the SMILES notation for (1R,13E,19S,25S,28S)-25-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7-methoxy-23,26-dioxo-2,18-dioxa-4,22,24,27-tetrazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3(12),4,6,8,10,13-hexaene-28-carboxamide?

The canonical SMILES for (1R,13E,19S,25S,28S)-25-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7-methoxy-23,26-dioxo-2,18-dioxa-4,22,24,27-tetrazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3(12),4,6,8,10,13-hexaene-28-carboxamide is CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)N1CC[C@@H](C1)OCCC/C=C/c1cc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,13E,19S,25S,28S)-25-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7-methoxy-23,26-dioxo-2,18-dioxa-4,22,24,27-tetrazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3(12),4,6,8,10,13-hexaene-28-carboxamide?

The InChIKey is LJPVUBZJGJWMIT-GQGOJWALSA-N. The full InChI is InChI=1S/C41H54N6O9S/c1-3-28-22-41(28,39(50)45-57(52,53)32-14-15-32)44-36(48)34-21-31-24-47(34)38(49)35(25-9-6-7-10-25)43-40(51)46-17-16-30(23-46)55-18-8-4-5-11-27-19-26-12-13-29(54-2)20-33(26)42-37(27)56-31/h5,11-13,19-20,25,28,30-32,34-35H,3-4,6-10,14-18,21-24H2,1-2H3,(H,43,51)(H,44,48)(H,45,50)/b11-5+/t28-,30+,31-,34+,35+,41-/m1/s1.

What are the key properties of (1R,13E,19S,25S,28S)-25-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7-methoxy-23,26-dioxo-2,18-dioxa-4,22,24,27-tetrazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3(12),4,6,8,10,13-hexaene-28-carboxamide?

(1R,13E,19S,25S,28S)-25-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7-methoxy-23,26-dioxo-2,18-dioxa-4,22,24,27-tetrazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3(12),4,6,8,10,13-hexaene-28-carboxamide has a molecular weight of 806.98 g/mol, XLogP of 3.65, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,13E,19S,25S,28S)-25-cyclopentyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7-methoxy-23,26-dioxo-2,18-dioxa-4,22,24,27-tetrazapentacyclo[25.2.1.119,22.03,12.05,10]hentriaconta-3(12),4,6,8,10,13-hexaene-28-carboxamide is sourced from PubChem (CID 70897617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).