(1R,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17-methyl-3,18,21-trioxo-20-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

C35H46N6O8S — CID 91337718

About (1R,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17-methyl-3,18,21-trioxo-20-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)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17-methyl-3,18,21-trioxo-20-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 91337718) has the molecular formula C35H46N6O8S and a molecular weight of 710.85 g/mol. Its IUPAC name is (1R,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17-methyl-3,18,21-trioxo-20-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)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17-methyl-3,18,21-trioxo-20-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: 91337718
• Molecular Formula: C35H46N6O8S
• Molecular Weight: 710.85 g/mol
• Exact Mass: 710.31
• IUPAC Name: (1R,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17-methyl-3,18,21-trioxo-20-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)NC(=O)N(C)CCCC=Cc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C35H46N6O8S/c1-5-24-17-35(24,32(44)38-50(47,48)26-13-14-26)37-30(42)28-16-25-19-41(28)31(43)29(21(2)3)36-33(45)39(4)15-8-6-7-10-22-11-9-12-23-18-40(20-27(22)23)34(46)49-25/h5,7,9-12,21,24-26,28-29H,1,6,8,13-20H2,2-4H3,(H,36,45)(H,37,42)(H,38,44)/t24-,25-,28+,29+,35-/m1/s1
• InChIKey: UUYVRMMLCYRFBA-DPCFSTIESA-N
• XLogP: 2.25
• TPSA: 174.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	710.85
LogP ≤ 5	2.25
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)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17-methyl-3,18,21-trioxo-20-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)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17-methyl-3,18,21-trioxo-20-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 91337718) is (1R,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17-methyl-3,18,21-trioxo-20-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)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17-methyl-3,18,21-trioxo-20-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)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17-methyl-3,18,21-trioxo-20-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)NC(=O)N(C)CCCC=Cc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17-methyl-3,18,21-trioxo-20-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 UUYVRMMLCYRFBA-DPCFSTIESA-N. The full InChI is InChI=1S/C35H46N6O8S/c1-5-24-17-35(24,32(44)38-50(47,48)26-13-14-26)37-30(42)28-16-25-19-41(28)31(43)29(21(2)3)36-33(45)39(4)15-8-6-7-10-22-11-9-12-23-18-40(20-27(22)23)34(46)49-25/h5,7,9-12,21,24-26,28-29H,1,6,8,13-20H2,2-4H3,(H,36,45)(H,37,42)(H,38,44)/t24-,25-,28+,29+,35-/m1/s1.

What are the key properties of (1R,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17-methyl-3,18,21-trioxo-20-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)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17-methyl-3,18,21-trioxo-20-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 710.85 g/mol, XLogP of 2.25, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17-methyl-3,18,21-trioxo-20-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 91337718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).