(1R,2S)-1-[2-[(1R,20S,23S)-20-cyclopentyl-15,15-dimethyl-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-trien-23-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

C39H52N4O9S — CID 161291339

About (1R,2S)-1-[2-[(1R,20S,23S)-20-cyclopentyl-15,15-dimethyl-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-trien-23-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

(1R,2S)-1-[2-[(1R,20S,23S)-20-cyclopentyl-15,15-dimethyl-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-trien-23-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (PubChem CID 161291339) has the molecular formula C39H52N4O9S and a molecular weight of 752.93 g/mol. Its IUPAC name is (1R,2S)-1-[2-[(1R,20S,23S)-20-cyclopentyl-15,15-dimethyl-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-trien-23-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (1R,2S)-1-[2-[(1R,20S,23S)-20-cyclopentyl-15,15-dimethyl-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-trien-23-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• PubChem CID: 161291339
• Molecular Formula: C39H52N4O9S
• Molecular Weight: 752.93 g/mol
• Exact Mass: 752.35
• IUPAC Name: (1R,2S)-1-[2-[(1R,20S,23S)-20-cyclopentyl-15,15-dimethyl-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-trien-23-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)OCC(C)(C)CCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C39H52N4O9S/c1-4-27-18-39(27,35(46)41-53(49,50)29-14-15-29)19-32(44)31-17-28-21-43(31)34(45)33(25-9-5-6-10-25)40-36(47)51-23-38(2,3)16-8-13-24-11-7-12-26-20-42(22-30(24)26)37(48)52-28/h4,7,11-12,25,27-29,31,33H,1,5-6,8-10,13-23H2,2-3H3,(H,40,47)(H,41,46)/t27-,28-,31+,33+,39-/m1/s1
• InChIKey: RBLVDROMPWSWHL-NENIGXSVSA-N
• XLogP: 4.52
• TPSA: 168.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	752.93
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
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,2S)-1-[2-[(1R,20S,23S)-20-cyclopentyl-15,15-dimethyl-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-trien-23-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The IUPAC name of (1R,2S)-1-[2-[(1R,20S,23S)-20-cyclopentyl-15,15-dimethyl-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-trien-23-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (CID 161291339) is (1R,2S)-1-[2-[(1R,20S,23S)-20-cyclopentyl-15,15-dimethyl-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-trien-23-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

What is the SMILES notation for (1R,2S)-1-[2-[(1R,20S,23S)-20-cyclopentyl-15,15-dimethyl-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-trien-23-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The canonical SMILES for (1R,2S)-1-[2-[(1R,20S,23S)-20-cyclopentyl-15,15-dimethyl-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-trien-23-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)OCC(C)(C)CCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,2S)-1-[2-[(1R,20S,23S)-20-cyclopentyl-15,15-dimethyl-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-trien-23-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The InChIKey is RBLVDROMPWSWHL-NENIGXSVSA-N. The full InChI is InChI=1S/C39H52N4O9S/c1-4-27-18-39(27,35(46)41-53(49,50)29-14-15-29)19-32(44)31-17-28-21-43(31)34(45)33(25-9-5-6-10-25)40-36(47)51-23-38(2,3)16-8-13-24-11-7-12-26-20-42(22-30(24)26)37(48)52-28/h4,7,11-12,25,27-29,31,33H,1,5-6,8-10,13-23H2,2-3H3,(H,40,47)(H,41,46)/t27-,28-,31+,33+,39-/m1/s1.

What are the key properties of (1R,2S)-1-[2-[(1R,20S,23S)-20-cyclopentyl-15,15-dimethyl-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-trien-23-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

(1R,2S)-1-[2-[(1R,20S,23S)-20-cyclopentyl-15,15-dimethyl-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-trien-23-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide has a molecular weight of 752.93 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-1-[2-[(1R,20S,23S)-20-cyclopentyl-15,15-dimethyl-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-trien-23-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is sourced from PubChem (CID 161291339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).