(1R,20S,23S)-20-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,17-dimethyl-3,21-dioxo-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide

C39H55N5O7S — CID 58005119

About (1R,20S,23S)-20-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,17-dimethyl-3,21-dioxo-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide

(1R,20S,23S)-20-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,17-dimethyl-3,21-dioxo-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide (PubChem CID 58005119) has the molecular formula C39H55N5O7S and a molecular weight of 737.96 g/mol. Its IUPAC name is (1R,20S,23S)-20-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,17-dimethyl-3,21-dioxo-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide.

Molecular Properties

• Compound Name: (1R,20S,23S)-20-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,17-dimethyl-3,21-dioxo-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide
• PubChem CID: 58005119
• Molecular Formula: C39H55N5O7S
• Molecular Weight: 737.96 g/mol
• Exact Mass: 737.38
• IUPAC Name: (1R,20S,23S)-20-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,17-dimethyl-3,21-dioxo-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NCC(C)(C)CCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C39H55N5O7S/c1-4-28-20-39(28,36(47)42-52(49,50)30-16-17-30)41-34(45)32-19-29-22-44(32)35(46)33(26-12-7-8-13-26)40-24-38(2,3)18-9-5-6-11-25-14-10-15-27-21-43(23-31(25)27)37(48)51-29/h4,10,14-15,26,28-30,32-33,40H,1,5-9,11-13,16-24H2,2-3H3,(H,41,45)(H,42,47)/t28-,29-,32+,33+,39-/m1/s1
• InChIKey: HVTCHZAXZFZPST-LJJNGSMISA-N
• XLogP: 4.07
• TPSA: 154.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	737.96
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,20S,23S)-20-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,17-dimethyl-3,21-dioxo-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide?

The IUPAC name of (1R,20S,23S)-20-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,17-dimethyl-3,21-dioxo-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide (CID 58005119) is (1R,20S,23S)-20-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,17-dimethyl-3,21-dioxo-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide.

What is the SMILES notation for (1R,20S,23S)-20-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,17-dimethyl-3,21-dioxo-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide?

The canonical SMILES for (1R,20S,23S)-20-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,17-dimethyl-3,21-dioxo-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NCC(C)(C)CCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,20S,23S)-20-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,17-dimethyl-3,21-dioxo-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide?

The InChIKey is HVTCHZAXZFZPST-LJJNGSMISA-N. The full InChI is InChI=1S/C39H55N5O7S/c1-4-28-20-39(28,36(47)42-52(49,50)30-16-17-30)41-34(45)32-19-29-22-44(32)35(46)33(26-12-7-8-13-26)40-24-38(2,3)18-9-5-6-11-25-14-10-15-27-21-43(23-31(25)27)37(48)51-29/h4,10,14-15,26,28-30,32-33,40H,1,5-9,11-13,16-24H2,2-3H3,(H,41,45)(H,42,47)/t28-,29-,32+,33+,39-/m1/s1.

What are the key properties of (1R,20S,23S)-20-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,17-dimethyl-3,21-dioxo-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide?

(1R,20S,23S)-20-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,17-dimethyl-3,21-dioxo-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide has a molecular weight of 737.96 g/mol, XLogP of 4.07, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,20S,23S)-20-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,17-dimethyl-3,21-dioxo-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-triene-23-carboxamide is sourced from PubChem (CID 58005119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).