(3R,5S,8S)-8-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-12,12-dimethyl-7,10-dioxo-24-phenyl-2,11-dioxa-6,9,23,25-tetrazatetracyclo[17.5.3.13,6.022,26]octacosa-1(25),19(27),20,22(26),23-pentaene-5-carboxamide

C43H54F2N6O8S — CID 42638609

About (3R,5S,8S)-8-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-12,12-dimethyl-7,10-dioxo-24-phenyl-2,11-dioxa-6,9,23,25-tetrazatetracyclo[17.5.3.13,6.022,26]octacosa-1(25),19(27),20,22(26),23-pentaene-5-carboxamide

(3R,5S,8S)-8-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-12,12-dimethyl-7,10-dioxo-24-phenyl-2,11-dioxa-6,9,23,25-tetrazatetracyclo[17.5.3.13,6.022,26]octacosa-1(25),19(27),20,22(26),23-pentaene-5-carboxamide (PubChem CID 42638609) has the molecular formula C43H54F2N6O8S and a molecular weight of 853.00 g/mol. Its IUPAC name is (3R,5S,8S)-8-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-12,12-dimethyl-7,10-dioxo-24-phenyl-2,11-dioxa-6,9,23,25-tetrazatetracyclo[17.5.3.13,6.022,26]octacosa-1(25),19(27),20,22(26),23-pentaene-5-carboxamide.

Molecular Properties

• Compound Name: (3R,5S,8S)-8-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-12,12-dimethyl-7,10-dioxo-24-phenyl-2,11-dioxa-6,9,23,25-tetrazatetracyclo[17.5.3.13,6.022,26]octacosa-1(25),19(27),20,22(26),23-pentaene-5-carboxamide
• PubChem CID: 42638609
• Molecular Formula: C43H54F2N6O8S
• Molecular Weight: 853.00 g/mol
• Exact Mass: 852.37
• IUPAC Name: (3R,5S,8S)-8-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-12,12-dimethyl-7,10-dioxo-24-phenyl-2,11-dioxa-6,9,23,25-tetrazatetracyclo[17.5.3.13,6.022,26]octacosa-1(25),19(27),20,22(26),23-pentaene-5-carboxamide
• SMILES: CC1(C)CCCCCCc2ccc3nc(-c4ccccc4)c(nc3c2)O[C@@H]2C[C@@H](C(=O)N[C@@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3C(F)F)N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)O1
• InChI: InChI=1S/C43H54F2N6O8S/c1-41(2,3)34-38(53)51-24-27(22-32(51)36(52)49-43(23-29(43)35(44)45)39(54)50-60(56,57)28-17-18-28)58-37-33(26-14-10-8-11-15-26)46-30-19-16-25(21-31(30)47-37)13-9-6-7-12-20-42(4,5)59-40(55)48-34/h8,10-11,14-16,19,21,27-29,32,34-35H,6-7,9,12-13,17-18,20,22-24H2,1-5H3,(H,48,55)(H,49,52)(H,50,54)/t27-,29+,32+,34-,43+/m1/s1
• InChIKey: DDFLSCLCONUDKZ-UYRVRIGQSA-N
• XLogP: 5.82
• TPSA: 185.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.00
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8S)-8-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-12,12-dimethyl-7,10-dioxo-24-phenyl-2,11-dioxa-6,9,23,25-tetrazatetracyclo[17.5.3.13,6.022,26]octacosa-1(25),19(27),20,22(26),23-pentaene-5-carboxamide?

The IUPAC name of (3R,5S,8S)-8-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-12,12-dimethyl-7,10-dioxo-24-phenyl-2,11-dioxa-6,9,23,25-tetrazatetracyclo[17.5.3.13,6.022,26]octacosa-1(25),19(27),20,22(26),23-pentaene-5-carboxamide (CID 42638609) is (3R,5S,8S)-8-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-12,12-dimethyl-7,10-dioxo-24-phenyl-2,11-dioxa-6,9,23,25-tetrazatetracyclo[17.5.3.13,6.022,26]octacosa-1(25),19(27),20,22(26),23-pentaene-5-carboxamide.

What is the SMILES notation for (3R,5S,8S)-8-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-12,12-dimethyl-7,10-dioxo-24-phenyl-2,11-dioxa-6,9,23,25-tetrazatetracyclo[17.5.3.13,6.022,26]octacosa-1(25),19(27),20,22(26),23-pentaene-5-carboxamide?

The canonical SMILES for (3R,5S,8S)-8-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-12,12-dimethyl-7,10-dioxo-24-phenyl-2,11-dioxa-6,9,23,25-tetrazatetracyclo[17.5.3.13,6.022,26]octacosa-1(25),19(27),20,22(26),23-pentaene-5-carboxamide is CC1(C)CCCCCCc2ccc3nc(-c4ccccc4)c(nc3c2)O[C@@H]2C[C@@H](C(=O)N[C@@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3C(F)F)N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)O1.

What is the InChIKey of (3R,5S,8S)-8-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-12,12-dimethyl-7,10-dioxo-24-phenyl-2,11-dioxa-6,9,23,25-tetrazatetracyclo[17.5.3.13,6.022,26]octacosa-1(25),19(27),20,22(26),23-pentaene-5-carboxamide?

The InChIKey is DDFLSCLCONUDKZ-UYRVRIGQSA-N. The full InChI is InChI=1S/C43H54F2N6O8S/c1-41(2,3)34-38(53)51-24-27(22-32(51)36(52)49-43(23-29(43)35(44)45)39(54)50-60(56,57)28-17-18-28)58-37-33(26-14-10-8-11-15-26)46-30-19-16-25(21-31(30)47-37)13-9-6-7-12-20-42(4,5)59-40(55)48-34/h8,10-11,14-16,19,21,27-29,32,34-35H,6-7,9,12-13,17-18,20,22-24H2,1-5H3,(H,48,55)(H,49,52)(H,50,54)/t27-,29+,32+,34-,43+/m1/s1.

What are the key properties of (3R,5S,8S)-8-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-12,12-dimethyl-7,10-dioxo-24-phenyl-2,11-dioxa-6,9,23,25-tetrazatetracyclo[17.5.3.13,6.022,26]octacosa-1(25),19(27),20,22(26),23-pentaene-5-carboxamide?

(3R,5S,8S)-8-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-12,12-dimethyl-7,10-dioxo-24-phenyl-2,11-dioxa-6,9,23,25-tetrazatetracyclo[17.5.3.13,6.022,26]octacosa-1(25),19(27),20,22(26),23-pentaene-5-carboxamide has a molecular weight of 853.00 g/mol, XLogP of 5.82, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,8S)-8-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-12,12-dimethyl-7,10-dioxo-24-phenyl-2,11-dioxa-6,9,23,25-tetrazatetracyclo[17.5.3.13,6.022,26]octacosa-1(25),19(27),20,22(26),23-pentaene-5-carboxamide is sourced from PubChem (CID 42638609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).