Question 1

What is the IUPAC name of (1R,18R,19S,22R,26S,29S)-26-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-7-methoxy-19-methyl-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-29-carboxamide;molecular hydrogen?

Accepted Answer

The IUPAC name of (1R,18R,19S,22R,26S,29S)-26-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-7-methoxy-19-methyl-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-29-carboxamide;molecular hydrogen (CID 144710457) is (1R,18R,19S,22R,26S,29S)-26-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-7-methoxy-19-methyl-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-29-carboxamide;molecular hydrogen.

Question 2

What is the SMILES notation for (1R,18R,19S,22R,26S,29S)-26-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-7-methoxy-19-methyl-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-29-carboxamide;molecular hydrogen?

Accepted Answer

The canonical SMILES for (1R,18R,19S,22R,26S,29S)-26-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-7-methoxy-19-methyl-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-29-carboxamide;molecular hydrogen is COc1ccc2cc3c(nc2c1)O[C@@H]1C[C@@H](C(=O)N[C@]2(C(=O)NS(=O)(=O)C4CC4)C[C@H]2C(F)F)N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1CC[C@H](C)[C@H]1CCCCC3.[H][H].[H][H].

Question 3

What is the InChIKey of (1R,18R,19S,22R,26S,29S)-26-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-7-methoxy-19-methyl-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-29-carboxamide;molecular hydrogen?

Accepted Answer

The InChIKey is LGSLEDLZZIJRFM-LMTZMZOPSA-N. The full InChI is InChI=1S/C41H55F2N5O9S.2H2/c1-22-11-16-32-28(22)10-8-6-7-9-24-17-23-12-13-25(55-5)18-30(23)44-36(24)56-26-19-31(48(21-26)37(50)33(40(2,3)4)45-39(52)57-32)35(49)46-41(20-29(41)34(42)43)38(51)47-58(53,54)27-14-15-27;;/h12-13,17-18,22,26-29,31-34H,6-11,14-16,19-21H2,1-5H3,(H,45,52)(H,46,49)(H,47,51);2*1H/t22-,26+,28+,29-,31-,32+,33+,41+;;/m0../s1.

Question 4

What are the key properties of (1R,18R,19S,22R,26S,29S)-26-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-7-methoxy-19-methyl-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-29-carboxamide;molecular hydrogen?

Accepted Answer

(1R,18R,19S,22R,26S,29S)-26-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-7-methoxy-19-methyl-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-29-carboxamide;molecular hydrogen has a molecular weight of 836.01 g/mol, XLogP of 5.50, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for (1R,18R,19S,22R,26S,29S)-26-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-7-methoxy-19-methyl-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-29-carboxamide;molecular hydrogen is sourced from PubChem (CID 144710457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	(1R,18R,19S,22R,26S,29S)-26-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-7-methoxy-19-methyl-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-29-carboxamide;molecular hydrogen
PubChem CID	144710457
Molecular Formula	C41H59F2N5O9S
Molecular Weight	836.01 g/mol
Exact Mass	835.40
IUPAC Name	(1R,18R,19S,22R,26S,29S)-26-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-7-methoxy-19-methyl-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-29-carboxamide;molecular hydrogen
SMILES	COc1ccc2cc3c(nc2c1)O[C@@H]1C[C@@H](C(=O)N[C@]2(C(=O)NS(=O)(=O)C4CC4)C[C@H]2C(F)F)N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1CC[C@H](C)[C@H]1CCCCC3.[H][H].[H][H]
InChI	InChI=1S/C41H55F2N5O9S.2H2/c1-22-11-16-32-28(22)10-8-6-7-9-24-17-23-12-13-25(55-5)18-30(23)44-36(24)56-26-19-31(48(21-26)37(50)33(40(2,3)4)45-39(52)57-32)35(49)46-41(20-29(41)34(42)43)38(51)47-58(53,54)27-14-15-27;;/h12-13,17-18,22,26-29,31-34H,6-11,14-16,19-21H2,1-5H3,(H,45,52)(H,46,49)(H,47,51);2*1H/t22-,26+,28+,29-,31-,32+,33+,41+;;/m0../s1
InChIKey	LGSLEDLZZIJRFM-LMTZMZOPSA-N
XLogP	5.50
TPSA	182.33 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	7
Heavy Atoms	58
Complexity	—

Rule	Value
MW ≤ 500	836.01
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

(1R,18R,19S,22R,26S,29S)-26-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-7-methoxy-19-methyl-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-29-carboxamide;molecular hydrogen

About (1R,18R,19S,22R,26S,29S)-26-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-7-methoxy-19-methyl-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-29-carboxamide;molecular hydrogen

Molecular Properties

Lipinski Rule of Five

Analyze (1R,18R,19S,22R,26S,29S)-26-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-7-methoxy-19-methyl-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-29-carboxamide;molecular hydrogen with MolForge

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