(1R,12Z,16R,18R,22S,25S)-22-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methyl-3,20,23-trioxo-2,19-dioxa-4,21,24-triazapentacyclo[22.2.1.14,7.06,11.016,18]octacosa-6,8,10,12-tetraene-25-carboxamide

C39H49N5O9S — CID 140536513

About (1R,12Z,16R,18R,22S,25S)-22-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methyl-3,20,23-trioxo-2,19-dioxa-4,21,24-triazapentacyclo[22.2.1.14,7.06,11.016,18]octacosa-6,8,10,12-tetraene-25-carboxamide

(1R,12Z,16R,18R,22S,25S)-22-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methyl-3,20,23-trioxo-2,19-dioxa-4,21,24-triazapentacyclo[22.2.1.14,7.06,11.016,18]octacosa-6,8,10,12-tetraene-25-carboxamide (PubChem CID 140536513) has the molecular formula C39H49N5O9S and a molecular weight of 763.91 g/mol. Its IUPAC name is (1R,12Z,16R,18R,22S,25S)-22-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methyl-3,20,23-trioxo-2,19-dioxa-4,21,24-triazapentacyclo[22.2.1.14,7.06,11.016,18]octacosa-6,8,10,12-tetraene-25-carboxamide.

Molecular Properties

• Compound Name: (1R,12Z,16R,18R,22S,25S)-22-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methyl-3,20,23-trioxo-2,19-dioxa-4,21,24-triazapentacyclo[22.2.1.14,7.06,11.016,18]octacosa-6,8,10,12-tetraene-25-carboxamide
• PubChem CID: 140536513
• Molecular Formula: C39H49N5O9S
• Molecular Weight: 763.91 g/mol
• Exact Mass: 763.33
• IUPAC Name: (1R,12Z,16R,18R,22S,25S)-22-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methyl-3,20,23-trioxo-2,19-dioxa-4,21,24-triazapentacyclo[22.2.1.14,7.06,11.016,18]octacosa-6,8,10,12-tetraene-25-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)O[C@]1(C)C[C@H]1CC/C=C/c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C39H49N5O9S/c1-3-26-19-39(26,35(47)42-54(50,51)29-15-16-29)41-33(45)31-17-28-21-44(31)34(46)32(24-10-4-5-11-24)40-36(48)53-38(2)18-27(38)14-7-6-9-23-12-8-13-25-20-43(22-30(23)25)37(49)52-28/h3,6,8-9,12-13,24,26-29,31-32H,1,4-5,7,10-11,14-22H2,2H3,(H,40,48)(H,41,45)(H,42,47)/b9-6+/t26-,27-,28-,31+,32+,38-,39-/m1/s1
• InChIKey: VKTXPNPPJZOAGE-NXFGSYHCSA-N
• XLogP: 3.65
• TPSA: 180.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	763.91
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,12Z,16R,18R,22S,25S)-22-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methyl-3,20,23-trioxo-2,19-dioxa-4,21,24-triazapentacyclo[22.2.1.14,7.06,11.016,18]octacosa-6,8,10,12-tetraene-25-carboxamide?

The IUPAC name of (1R,12Z,16R,18R,22S,25S)-22-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methyl-3,20,23-trioxo-2,19-dioxa-4,21,24-triazapentacyclo[22.2.1.14,7.06,11.016,18]octacosa-6,8,10,12-tetraene-25-carboxamide (CID 140536513) is (1R,12Z,16R,18R,22S,25S)-22-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methyl-3,20,23-trioxo-2,19-dioxa-4,21,24-triazapentacyclo[22.2.1.14,7.06,11.016,18]octacosa-6,8,10,12-tetraene-25-carboxamide.

What is the SMILES notation for (1R,12Z,16R,18R,22S,25S)-22-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methyl-3,20,23-trioxo-2,19-dioxa-4,21,24-triazapentacyclo[22.2.1.14,7.06,11.016,18]octacosa-6,8,10,12-tetraene-25-carboxamide?

The canonical SMILES for (1R,12Z,16R,18R,22S,25S)-22-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methyl-3,20,23-trioxo-2,19-dioxa-4,21,24-triazapentacyclo[22.2.1.14,7.06,11.016,18]octacosa-6,8,10,12-tetraene-25-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)O[C@]1(C)C[C@H]1CC/C=C/c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,12Z,16R,18R,22S,25S)-22-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methyl-3,20,23-trioxo-2,19-dioxa-4,21,24-triazapentacyclo[22.2.1.14,7.06,11.016,18]octacosa-6,8,10,12-tetraene-25-carboxamide?

The InChIKey is VKTXPNPPJZOAGE-NXFGSYHCSA-N. The full InChI is InChI=1S/C39H49N5O9S/c1-3-26-19-39(26,35(47)42-54(50,51)29-15-16-29)41-33(45)31-17-28-21-44(31)34(46)32(24-10-4-5-11-24)40-36(48)53-38(2)18-27(38)14-7-6-9-23-12-8-13-25-20-43(22-30(23)25)37(49)52-28/h3,6,8-9,12-13,24,26-29,31-32H,1,4-5,7,10-11,14-22H2,2H3,(H,40,48)(H,41,45)(H,42,47)/b9-6+/t26-,27-,28-,31+,32+,38-,39-/m1/s1.

What are the key properties of (1R,12Z,16R,18R,22S,25S)-22-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methyl-3,20,23-trioxo-2,19-dioxa-4,21,24-triazapentacyclo[22.2.1.14,7.06,11.016,18]octacosa-6,8,10,12-tetraene-25-carboxamide?

(1R,12Z,16R,18R,22S,25S)-22-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methyl-3,20,23-trioxo-2,19-dioxa-4,21,24-triazapentacyclo[22.2.1.14,7.06,11.016,18]octacosa-6,8,10,12-tetraene-25-carboxamide has a molecular weight of 763.91 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,12Z,16R,18R,22S,25S)-22-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methyl-3,20,23-trioxo-2,19-dioxa-4,21,24-triazapentacyclo[22.2.1.14,7.06,11.016,18]octacosa-6,8,10,12-tetraene-25-carboxamide is sourced from PubChem (CID 140536513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).