(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2-hydroxy-18-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide

C39H52N4O9S — CID 45255555

About (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2-hydroxy-18-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide

(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2-hydroxy-18-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide (PubChem CID 45255555) has the molecular formula C39H52N4O9S and a molecular weight of 752.93 g/mol. Its IUPAC name is (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2-hydroxy-18-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide.

Molecular Properties

• Compound Name: (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2-hydroxy-18-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide
• PubChem CID: 45255555
• Molecular Formula: C39H52N4O9S
• Molecular Weight: 752.93 g/mol
• Exact Mass: 752.35
• IUPAC Name: (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2-hydroxy-18-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide
• SMILES: COc1cc2ccc3cc2cc1CCCCCCOC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@]3(O)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C1CC1
• InChI: InChI=1S/C39H52N4O9S/c1-37(2,3)32-34(45)43-22-38(48,21-30(43)33(44)41-39(20-29(39)23-10-11-23)35(46)42-53(49,50)28-14-15-28)27-13-12-24-19-31(51-4)25(17-26(24)18-27)9-7-5-6-8-16-52-36(47)40-32/h12-13,17-19,23,28-30,32,48H,5-11,14-16,20-22H2,1-4H3,(H,40,47)(H,41,44)(H,42,46)/t29-,30-,32+,38-,39+/m0/s1
• InChIKey: CCMPUCDCZVXSOO-RWEPRJKASA-N
• XLogP: 3.79
• TPSA: 180.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	752.93
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	4
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-hydroxy-18-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide?

The IUPAC name of (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2-hydroxy-18-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide (CID 45255555) is (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2-hydroxy-18-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide.

What is the SMILES notation for (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2-hydroxy-18-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide?

The canonical SMILES for (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2-hydroxy-18-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide is COc1cc2ccc3cc2cc1CCCCCCOC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@]3(O)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C1CC1.

What is the InChIKey of (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2-hydroxy-18-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide?

The InChIKey is CCMPUCDCZVXSOO-RWEPRJKASA-N. The full InChI is InChI=1S/C39H52N4O9S/c1-37(2,3)32-34(45)43-22-38(48,21-30(43)33(44)41-39(20-29(39)23-10-11-23)35(46)42-53(49,50)28-14-15-28)27-13-12-24-19-31(51-4)25(17-26(24)18-27)9-7-5-6-8-16-52-36(47)40-32/h12-13,17-19,23,28-30,32,48H,5-11,14-16,20-22H2,1-4H3,(H,40,47)(H,41,44)(H,42,46)/t29-,30-,32+,38-,39+/m0/s1.

What are the key properties of (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2-hydroxy-18-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide?

(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2-hydroxy-18-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide has a molecular weight of 752.93 g/mol, XLogP of 3.79, 7 rotatable bonds, 4 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-hydroxy-18-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide is sourced from PubChem (CID 45255555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).