(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylic acid;methane;trans-(1R,2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaen-30-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide

C78H101F6N7O16S — CID 157271586

About (1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylic acid;methane;trans-(1R,2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaen-30-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide

(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylic acid;methane;trans-(1R,2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaen-30-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide (PubChem CID 157271586) has the molecular formula C78H101F6N7O16S and a molecular weight of 1538.75 g/mol. Its IUPAC name is (1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylic acid;methane;trans-(1R,2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaen-30-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylic acid;methane;trans-(1R,2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaen-30-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide
• PubChem CID: 157271586
• Molecular Formula: C78H101F6N7O16S
• Molecular Weight: 1538.75 g/mol
• Exact Mass: 1537.69
• IUPAC Name: (1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylic acid;methane;trans-(1R,2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaen-30-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide
• SMILES: C.COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]2C[C@@H]4C[C@@H]4[C@H]2CCCCC3(F)F)[C@H](C(=O)C[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2C(F)F)[C@@H]1C.COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]2C[C@@H]4C[C@@H]4[C@H]2CCCCC3(F)F)[C@H](C(=O)O)[C@@H]1C
• InChI: InChI=1S/C43H54F4N4O9S.C34H43F2N3O7.CH4/c1-21-33-20-51(35(21)31(52)19-42(18-28(42)37(44)45)40(55)50-61(56,57)24-10-11-24)39(54)27(41(2,3)4)17-34(53)59-32-15-22-14-26(22)25(32)8-6-7-13-43(46,47)36-38(60-33)49-30-16-23(58-5)9-12-29(30)48-36;1-17-26-16-39(28(17)32(42)43)31(41)22(33(2,3)4)15-27(40)45-25-13-18-12-21(18)20(25)8-6-7-11-34(35,36)29-30(46-26)38-24-14-19(44-5)9-10-23(24)37-29;/h9,12,16,21-22,24-28,32-33,35,37H,6-8,10-11,13-15,17-20H2,1-5H3,(H,50,55);9-10,14,17-18,20-22,25-26,28H,6-8,11-13,15-16H2,1-5H3,(H,42,43);1H4/t21-,22+,25-,26+,27-,28+,32-,33+,35+,42-;17-,18+,20-,21+,22-,25-,26+,28+;/m11./s1
• InChIKey: AYPJBEWRSUNOIZ-BJGAWVRKSA-N
• XLogP: 12.60
• TPSA: 299.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1538.75
LogP ≤ 5	12.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylic acid;methane;trans-(1R,2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaen-30-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide?

The IUPAC name of (1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylic acid;methane;trans-(1R,2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaen-30-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide (CID 157271586) is (1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylic acid;methane;trans-(1R,2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaen-30-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide.

What is the SMILES notation for (1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylic acid;methane;trans-(1R,2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaen-30-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide?

The canonical SMILES for (1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylic acid;methane;trans-(1R,2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaen-30-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide is C.COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]2C[C@@H]4C[C@@H]4[C@H]2CCCCC3(F)F)[C@H](C(=O)C[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2C(F)F)[C@@H]1C.COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]2C[C@@H]4C[C@@H]4[C@H]2CCCCC3(F)F)[C@H](C(=O)O)[C@@H]1C.

What is the InChIKey of (1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylic acid;methane;trans-(1R,2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaen-30-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide?

The InChIKey is AYPJBEWRSUNOIZ-BJGAWVRKSA-N. The full InChI is InChI=1S/C43H54F4N4O9S.C34H43F2N3O7.CH4/c1-21-33-20-51(35(21)31(52)19-42(18-28(42)37(44)45)40(55)50-61(56,57)24-10-11-24)39(54)27(41(2,3)4)17-34(53)59-32-15-22-14-26(22)25(32)8-6-7-13-43(46,47)36-38(60-33)49-30-16-23(58-5)9-12-29(30)48-36;1-17-26-16-39(28(17)32(42)43)31(41)22(33(2,3)4)15-27(40)45-25-13-18-12-21(18)20(25)8-6-7-11-34(35,36)29-30(46-26)38-24-14-19(44-5)9-10-23(24)37-29;/h9,12,16,21-22,24-28,32-33,35,37H,6-8,10-11,13-15,17-20H2,1-5H3,(H,50,55);9-10,14,17-18,20-22,25-26,28H,6-8,11-13,15-16H2,1-5H3,(H,42,43);1H4/t21-,22+,25-,26+,27-,28+,32-,33+,35+,42-;17-,18+,20-,21+,22-,25-,26+,28+;/m11./s1.

What are the key properties of (1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylic acid;methane;trans-(1R,2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaen-30-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide?

(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylic acid;methane;trans-(1R,2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaen-30-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 1538.75 g/mol, XLogP of 12.60, 10 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylic acid;methane;trans-(1R,2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaen-30-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 157271586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).