(1R,20S,23S)-20-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-17-propan-2-yl-2-oxa-4,17,19,22-tetrazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide

C38H52N6O8S — CID 91304920

About (1R,20S,23S)-20-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-17-propan-2-yl-2-oxa-4,17,19,22-tetrazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide

(1R,20S,23S)-20-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-17-propan-2-yl-2-oxa-4,17,19,22-tetrazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide (PubChem CID 91304920) has the molecular formula C38H52N6O8S and a molecular weight of 752.93 g/mol. Its IUPAC name is (1R,20S,23S)-20-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-17-propan-2-yl-2-oxa-4,17,19,22-tetrazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide.

Molecular Properties

• Compound Name: (1R,20S,23S)-20-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-17-propan-2-yl-2-oxa-4,17,19,22-tetrazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide
• PubChem CID: 91304920
• Molecular Formula: C38H52N6O8S
• Molecular Weight: 752.93 g/mol
• Exact Mass: 752.36
• IUPAC Name: (1R,20S,23S)-20-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-17-propan-2-yl-2-oxa-4,17,19,22-tetrazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)N(C(C)C)CCCC=Cc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C38H52N6O8S/c1-7-26-19-38(26,34(47)41-53(50,51)28-15-16-28)40-32(45)30-18-27-21-44(30)33(46)31(37(4,5)6)39-35(48)43(23(2)3)17-10-8-9-12-24-13-11-14-25-20-42(22-29(24)25)36(49)52-27/h7,9,11-14,23,26-28,30-31H,1,8,10,15-22H2,2-6H3,(H,39,48)(H,40,45)(H,41,47)/t26-,27-,30+,31-,38-/m1/s1
• InChIKey: IFJJSTVSSQHMSX-XJFAWKBFSA-N
• XLogP: 3.42
• TPSA: 174.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	752.93
LogP ≤ 5	3.42
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-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-17-propan-2-yl-2-oxa-4,17,19,22-tetrazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide?

The IUPAC name of (1R,20S,23S)-20-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-17-propan-2-yl-2-oxa-4,17,19,22-tetrazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide (CID 91304920) is (1R,20S,23S)-20-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-17-propan-2-yl-2-oxa-4,17,19,22-tetrazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide.

What is the SMILES notation for (1R,20S,23S)-20-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-17-propan-2-yl-2-oxa-4,17,19,22-tetrazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide?

The canonical SMILES for (1R,20S,23S)-20-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-17-propan-2-yl-2-oxa-4,17,19,22-tetrazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)N(C(C)C)CCCC=Cc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,20S,23S)-20-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-17-propan-2-yl-2-oxa-4,17,19,22-tetrazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide?

The InChIKey is IFJJSTVSSQHMSX-XJFAWKBFSA-N. The full InChI is InChI=1S/C38H52N6O8S/c1-7-26-19-38(26,34(47)41-53(50,51)28-15-16-28)40-32(45)30-18-27-21-44(30)33(46)31(37(4,5)6)39-35(48)43(23(2)3)17-10-8-9-12-24-13-11-14-25-20-42(22-29(24)25)36(49)52-27/h7,9,11-14,23,26-28,30-31H,1,8,10,15-22H2,2-6H3,(H,39,48)(H,40,45)(H,41,47)/t26-,27-,30+,31-,38-/m1/s1.

What are the key properties of (1R,20S,23S)-20-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-17-propan-2-yl-2-oxa-4,17,19,22-tetrazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide?

(1R,20S,23S)-20-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-17-propan-2-yl-2-oxa-4,17,19,22-tetrazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide has a molecular weight of 752.93 g/mol, XLogP of 3.42, 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-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-17-propan-2-yl-2-oxa-4,17,19,22-tetrazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide is sourced from PubChem (CID 91304920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).