(3R,5S,8S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13,22-trimethyl-7,10-dioxo-2,11-dioxa-6,9,20,30-tetrazapentacyclo[18.10.1.13,6.023,31.024,29]dotriaconta-1(30),21,23(31),24,26,28-hexaene-5-carboxamide

C44H58N6O8S — CID 25255068

About (3R,5S,8S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13,22-trimethyl-7,10-dioxo-2,11-dioxa-6,9,20,30-tetrazapentacyclo[18.10.1.13,6.023,31.024,29]dotriaconta-1(30),21,23(31),24,26,28-hexaene-5-carboxamide

(3R,5S,8S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13,22-trimethyl-7,10-dioxo-2,11-dioxa-6,9,20,30-tetrazapentacyclo[18.10.1.13,6.023,31.024,29]dotriaconta-1(30),21,23(31),24,26,28-hexaene-5-carboxamide (PubChem CID 25255068) has the molecular formula C44H58N6O8S and a molecular weight of 831.05 g/mol. Its IUPAC name is (3R,5S,8S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13,22-trimethyl-7,10-dioxo-2,11-dioxa-6,9,20,30-tetrazapentacyclo[18.10.1.13,6.023,31.024,29]dotriaconta-1(30),21,23(31),24,26,28-hexaene-5-carboxamide.

Molecular Properties

• Compound Name: (3R,5S,8S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13,22-trimethyl-7,10-dioxo-2,11-dioxa-6,9,20,30-tetrazapentacyclo[18.10.1.13,6.023,31.024,29]dotriaconta-1(30),21,23(31),24,26,28-hexaene-5-carboxamide
• PubChem CID: 25255068
• Molecular Formula: C44H58N6O8S
• Molecular Weight: 831.05 g/mol
• Exact Mass: 830.40
• IUPAC Name: (3R,5S,8S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13,22-trimethyl-7,10-dioxo-2,11-dioxa-6,9,20,30-tetrazapentacyclo[18.10.1.13,6.023,31.024,29]dotriaconta-1(30),21,23(31),24,26,28-hexaene-5-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)OCC(C)(C)CCCCCCn1cc(C)c3c4ccccc4nc(c31)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C44H58N6O8S/c1-5-29-23-44(29,41(53)48-59(55,56)31-18-19-31)47-38(51)34-22-30-25-50(34)40(52)36(28-14-8-9-15-28)46-42(54)57-26-43(3,4)20-12-6-7-13-21-49-24-27(2)35-32-16-10-11-17-33(32)45-39(58-30)37(35)49/h5,10-11,16-17,24,28-31,34,36H,1,6-9,12-15,18-23,25-26H2,2-4H3,(H,46,54)(H,47,51)(H,48,53)/t29-,30-,34+,36+,44-/m1/s1
• InChIKey: JGHNVCZHOBCNDD-FJANRLIESA-N
• XLogP: 5.79
• TPSA: 178.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.05
LogP ≤ 5	5.79
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-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13,22-trimethyl-7,10-dioxo-2,11-dioxa-6,9,20,30-tetrazapentacyclo[18.10.1.13,6.023,31.024,29]dotriaconta-1(30),21,23(31),24,26,28-hexaene-5-carboxamide?

The IUPAC name of (3R,5S,8S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13,22-trimethyl-7,10-dioxo-2,11-dioxa-6,9,20,30-tetrazapentacyclo[18.10.1.13,6.023,31.024,29]dotriaconta-1(30),21,23(31),24,26,28-hexaene-5-carboxamide (CID 25255068) is (3R,5S,8S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13,22-trimethyl-7,10-dioxo-2,11-dioxa-6,9,20,30-tetrazapentacyclo[18.10.1.13,6.023,31.024,29]dotriaconta-1(30),21,23(31),24,26,28-hexaene-5-carboxamide.

What is the SMILES notation for (3R,5S,8S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13,22-trimethyl-7,10-dioxo-2,11-dioxa-6,9,20,30-tetrazapentacyclo[18.10.1.13,6.023,31.024,29]dotriaconta-1(30),21,23(31),24,26,28-hexaene-5-carboxamide?

The canonical SMILES for (3R,5S,8S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13,22-trimethyl-7,10-dioxo-2,11-dioxa-6,9,20,30-tetrazapentacyclo[18.10.1.13,6.023,31.024,29]dotriaconta-1(30),21,23(31),24,26,28-hexaene-5-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)OCC(C)(C)CCCCCCn1cc(C)c3c4ccccc4nc(c31)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (3R,5S,8S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13,22-trimethyl-7,10-dioxo-2,11-dioxa-6,9,20,30-tetrazapentacyclo[18.10.1.13,6.023,31.024,29]dotriaconta-1(30),21,23(31),24,26,28-hexaene-5-carboxamide?

The InChIKey is JGHNVCZHOBCNDD-FJANRLIESA-N. The full InChI is InChI=1S/C44H58N6O8S/c1-5-29-23-44(29,41(53)48-59(55,56)31-18-19-31)47-38(51)34-22-30-25-50(34)40(52)36(28-14-8-9-15-28)46-42(54)57-26-43(3,4)20-12-6-7-13-21-49-24-27(2)35-32-16-10-11-17-33(32)45-39(58-30)37(35)49/h5,10-11,16-17,24,28-31,34,36H,1,6-9,12-15,18-23,25-26H2,2-4H3,(H,46,54)(H,47,51)(H,48,53)/t29-,30-,34+,36+,44-/m1/s1.

What are the key properties of (3R,5S,8S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13,22-trimethyl-7,10-dioxo-2,11-dioxa-6,9,20,30-tetrazapentacyclo[18.10.1.13,6.023,31.024,29]dotriaconta-1(30),21,23(31),24,26,28-hexaene-5-carboxamide?

(3R,5S,8S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13,22-trimethyl-7,10-dioxo-2,11-dioxa-6,9,20,30-tetrazapentacyclo[18.10.1.13,6.023,31.024,29]dotriaconta-1(30),21,23(31),24,26,28-hexaene-5-carboxamide has a molecular weight of 831.05 g/mol, XLogP of 5.79, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,8S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13,22-trimethyl-7,10-dioxo-2,11-dioxa-6,9,20,30-tetrazapentacyclo[18.10.1.13,6.023,31.024,29]dotriaconta-1(30),21,23(31),24,26,28-hexaene-5-carboxamide is sourced from PubChem (CID 25255068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).