(1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-chloro-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxamide

C39H49ClF2N6O8S — CID 86269526

IUPAC(1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-chloro-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxamide
SMILESCC(C)(C)[C@@H]1NC(=O)O[C@@H]2C[C@@H]3C[C@@H]3[C@H]2CCCCCc2nc3ccc(Cl)cc3nc2O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3C(F)F)N(C2)C1=O
InChIInChI=1S/C39H49ClF2N6O8S/c1-38(2,3)31-35(50)48-18-21(16-29(48)33(49)46-39(17-25(39)32(41)42)36(51)47-57(53,54)22-10-11-22)55-34-27(43-26-12-9-20(40)15-28(26)44-34)8-6-4-5-7-23-24-13-19(24)14-30(23)56-37(52)45-31/h9,12,15,19,21-25,29-32H,4-8,10-11,13-14,16-18H2,1-3H3,(H,45,52)(H,46,49)(H,47,51)/t19-,21+,23+,24-,25-,29-,30+,31+,39+/m0/s1
InChIKeyVEYYHLSMCBDNMW-LPIXMEKCSA-N
MW835.37 g/mol
LogP4.66
Rot. Bonds6

About (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-chloro-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxamide

(1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-chloro-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxamide (PubChem CID 86269526) has the molecular formula C39H49ClF2N6O8S and a molecular weight of 835.37 g/mol. Its IUPAC name is (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-chloro-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxamide.

Molecular Properties

Compound Name(1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-chloro-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxamide
PubChem CID86269526
Molecular FormulaC39H49ClF2N6O8S
Molecular Weight835.37 g/mol
Exact Mass834.30
IUPAC Name(1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-chloro-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxamide
SMILESCC(C)(C)[C@@H]1NC(=O)O[C@@H]2C[C@@H]3C[C@@H]3[C@H]2CCCCCc2nc3ccc(Cl)cc3nc2O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3C(F)F)N(C2)C1=O
InChIInChI=1S/C39H49ClF2N6O8S/c1-38(2,3)31-35(50)48-18-21(16-29(48)33(49)46-39(17-25(39)32(41)42)36(51)47-57(53,54)22-10-11-22)55-34-27(43-26-12-9-20(40)15-28(26)44-34)8-6-4-5-7-23-24-13-19(24)14-30(23)56-37(52)45-31/h9,12,15,19,21-25,29-32H,4-8,10-11,13-14,16-18H2,1-3H3,(H,45,52)(H,46,49)(H,47,51)/t19-,21+,23+,24-,25-,29-,30+,31+,39+/m0/s1
InChIKeyVEYYHLSMCBDNMW-LPIXMEKCSA-N
XLogP4.66
TPSA185.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500835.37
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-chloro-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-chloro-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxamide?
The IUPAC name of (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-chloro-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxamide (CID 86269526) is (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-chloro-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxamide.
What is the SMILES notation for (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-chloro-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxamide?
The canonical SMILES for (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-chloro-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxamide is CC(C)(C)[C@@H]1NC(=O)O[C@@H]2C[C@@H]3C[C@@H]3[C@H]2CCCCCc2nc3ccc(Cl)cc3nc2O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3C(F)F)N(C2)C1=O.
What is the InChIKey of (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-chloro-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxamide?
The InChIKey is VEYYHLSMCBDNMW-LPIXMEKCSA-N. The full InChI is InChI=1S/C39H49ClF2N6O8S/c1-38(2,3)31-35(50)48-18-21(16-29(48)33(49)46-39(17-25(39)32(41)42)36(51)47-57(53,54)22-10-11-22)55-34-27(43-26-12-9-20(40)15-28(26)44-34)8-6-4-5-7-23-24-13-19(24)14-30(23)56-37(52)45-31/h9,12,15,19,21-25,29-32H,4-8,10-11,13-14,16-18H2,1-3H3,(H,45,52)(H,46,49)(H,47,51)/t19-,21+,23+,24-,25-,29-,30+,31+,39+/m0/s1.
What are the key properties of (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-chloro-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxamide?
(1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-chloro-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxamide has a molecular weight of 835.37 g/mol, XLogP of 4.66, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-chloro-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxamide is sourced from PubChem (CID 86269526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).