(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,18-dimethoxy-6,9-dioxospiro[10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-17(25),18,20(24),21-tetraene-13,1'-cyclopropane]-4-carboxamide

C42H58N4O9S — CID 70232096

About (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,18-dimethoxy-6,9-dioxospiro[10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-17(25),18,20(24),21-tetraene-13,1'-cyclopropane]-4-carboxamide

(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,18-dimethoxy-6,9-dioxospiro[10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-17(25),18,20(24),21-tetraene-13,1'-cyclopropane]-4-carboxamide (PubChem CID 70232096) has the molecular formula C42H58N4O9S and a molecular weight of 795.01 g/mol. Its IUPAC name is (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,18-dimethoxy-6,9-dioxospiro[10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-17(25),18,20(24),21-tetraene-13,1'-cyclopropane]-4-carboxamide.

Molecular Properties

• Compound Name: (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,18-dimethoxy-6,9-dioxospiro[10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-17(25),18,20(24),21-tetraene-13,1'-cyclopropane]-4-carboxamide
• PubChem CID: 70232096
• Molecular Formula: C42H58N4O9S
• Molecular Weight: 795.01 g/mol
• Exact Mass: 794.39
• IUPAC Name: (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,18-dimethoxy-6,9-dioxospiro[10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-17(25),18,20(24),21-tetraene-13,1'-cyclopropane]-4-carboxamide
• SMILES: COc1cc2c3cc1CCCC1(CCOC(=O)N[C@@H](C(C)(C)C)C(=O)N4C[C@@](OC)(C[C@H]4C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4C4CC4)C(C=C2)C3)CC1
• InChI: InChI=1S/C42H58N4O9S/c1-39(2,3)34-36(48)46-24-41(54-5,23-32(46)35(47)44-42(22-31(42)25-8-9-25)37(49)45-56(51,52)30-12-13-30)29-11-10-26-21-33(53-4)27(19-28(26)20-29)7-6-14-40(15-16-40)17-18-55-38(50)43-34/h10-11,19,21,25,29-32,34H,6-9,12-18,20,22-24H2,1-5H3,(H,43,50)(H,44,47)(H,45,49)/t29?,31-,32-,34+,41-,42+/m0/s1
• InChIKey: NDNIPUGNWHXGAI-HFEUTMPSSA-N
• XLogP: 4.41
• TPSA: 169.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	795.01
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,18-dimethoxy-6,9-dioxospiro[10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-17(25),18,20(24),21-tetraene-13,1'-cyclopropane]-4-carboxamide?

The IUPAC name of (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,18-dimethoxy-6,9-dioxospiro[10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-17(25),18,20(24),21-tetraene-13,1'-cyclopropane]-4-carboxamide (CID 70232096) is (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,18-dimethoxy-6,9-dioxospiro[10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-17(25),18,20(24),21-tetraene-13,1'-cyclopropane]-4-carboxamide.

What is the SMILES notation for (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,18-dimethoxy-6,9-dioxospiro[10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-17(25),18,20(24),21-tetraene-13,1'-cyclopropane]-4-carboxamide?

The canonical SMILES for (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,18-dimethoxy-6,9-dioxospiro[10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-17(25),18,20(24),21-tetraene-13,1'-cyclopropane]-4-carboxamide is COc1cc2c3cc1CCCC1(CCOC(=O)N[C@@H](C(C)(C)C)C(=O)N4C[C@@](OC)(C[C@H]4C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4C4CC4)C(C=C2)C3)CC1.

What is the InChIKey of (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,18-dimethoxy-6,9-dioxospiro[10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-17(25),18,20(24),21-tetraene-13,1'-cyclopropane]-4-carboxamide?

The InChIKey is NDNIPUGNWHXGAI-HFEUTMPSSA-N. The full InChI is InChI=1S/C42H58N4O9S/c1-39(2,3)34-36(48)46-24-41(54-5,23-32(46)35(47)44-42(22-31(42)25-8-9-25)37(49)45-56(51,52)30-12-13-30)29-11-10-26-21-33(53-4)27(19-28(26)20-29)7-6-14-40(15-16-40)17-18-55-38(50)43-34/h10-11,19,21,25,29-32,34H,6-9,12-18,20,22-24H2,1-5H3,(H,43,50)(H,44,47)(H,45,49)/t29?,31-,32-,34+,41-,42+/m0/s1.

What are the key properties of (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,18-dimethoxy-6,9-dioxospiro[10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-17(25),18,20(24),21-tetraene-13,1'-cyclopropane]-4-carboxamide?

(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,18-dimethoxy-6,9-dioxospiro[10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-17(25),18,20(24),21-tetraene-13,1'-cyclopropane]-4-carboxamide has a molecular weight of 795.01 g/mol, XLogP of 4.41, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,18-dimethoxy-6,9-dioxospiro[10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-17(25),18,20(24),21-tetraene-13,1'-cyclopropane]-4-carboxamide is sourced from PubChem (CID 70232096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).