(2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-7-(2-aminoethynyl)-27-tert-butyl-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]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;tert-butyl (1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-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-carboxylate;(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-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

C117H149F2N13O20S — CID 158164532

About (2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-7-(2-aminoethynyl)-27-tert-butyl-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]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;tert-butyl (1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-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-carboxylate;(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-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

(2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-7-(2-aminoethynyl)-27-tert-butyl-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]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;tert-butyl (1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-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-carboxylate;(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-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 (PubChem CID 158164532) has the molecular formula C117H149F2N13O20S and a molecular weight of 2127.61 g/mol. Its IUPAC name is (2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-7-(2-aminoethynyl)-27-tert-butyl-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]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;tert-butyl (1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-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-carboxylate;(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-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.

Molecular Properties

• Compound Name: (2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-7-(2-aminoethynyl)-27-tert-butyl-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]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;tert-butyl (1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-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-carboxylate;(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-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
• PubChem CID: 158164532
• Molecular Formula: C117H149F2N13O20S
• Molecular Weight: 2127.61 g/mol
• Exact Mass: 2126.07
• IUPAC Name: (2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-7-(2-aminoethynyl)-27-tert-butyl-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]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;tert-butyl (1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-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-carboxylate;(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-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
• SMILES: C[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]3C[C@@H]4C[C@@H]4[C@H]3CCCCCc3nc4ccc(C#CN)cc4nc3O2)[C@@H]1C(=O)CC1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C(F)F.C[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]3C[C@@H]4C[C@@H]4[C@H]3CCCCCc3nc4ccc(C#N)cc4nc3O2)[C@@H]1C(=O)O.C[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]3C[C@@H]4C[C@@H]4[C@H]3CCCCCc3nc4ccc(C#N)cc4nc3O2)[C@@H]1C(=O)OC(C)(C)C
• InChI: InChI=1S/C45H57F2N5O8S.C38H50N4O6.C34H42N4O6/c1-24-36-23-52(38(24)34(53)22-45(21-30(45)39(46)47)42(56)51-61(57,58)44(5)14-15-44)41(55)29(43(2,3)4)20-37(54)59-35-19-26-18-28(26)27(35)9-7-6-8-10-32-40(60-36)50-33-17-25(13-16-48)11-12-31(33)49-32;1-21-31-20-42(33(21)36(45)48-38(5,6)7)35(44)26(37(2,3)4)18-32(43)46-30-17-23-16-25(23)24(30)11-9-8-10-12-28-34(47-31)41-29-15-22(19-39)13-14-27(29)40-28;1-18-28-17-38(30(18)33(41)42)32(40)23(34(2,3)4)15-29(39)43-27-14-20-13-22(20)21(27)8-6-5-7-9-25-31(44-28)37-26-12-19(16-35)10-11-24(26)36-25/h11-12,17,24,26-30,35-36,38-39H,6-10,14-15,18-23,48H2,1-5H3,(H,51,56);13-15,21,23-26,30-31,33H,8-12,16-18,20H2,1-7H3;10-12,18,20-23,27-28,30H,5-9,13-15,17H2,1-4H3,(H,41,42)/t24-,26+,27-,28+,29-,30+,35-,36+,38+,45?;21-,23+,24-,25+,26-,30-,31+,33+;18-,20+,21-,22+,23-,27-,28+,30+/m111/s1
• InChIKey: FWRJCBRDQPSHBQ-ZDTISTQBSA-N
• XLogP: 16.55
• TPSA: 462.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Rotatable Bonds: 9
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2127.61
LogP ≤ 5	16.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-7-(2-aminoethynyl)-27-tert-butyl-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]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;tert-butyl (1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-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-carboxylate;(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-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?

The IUPAC name of (2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-7-(2-aminoethynyl)-27-tert-butyl-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]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;tert-butyl (1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-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-carboxylate;(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-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 (CID 158164532) is (2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-7-(2-aminoethynyl)-27-tert-butyl-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]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;tert-butyl (1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-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-carboxylate;(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-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.

What is the SMILES notation for (2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-7-(2-aminoethynyl)-27-tert-butyl-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]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;tert-butyl (1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-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-carboxylate;(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-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?

The canonical SMILES for (2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-7-(2-aminoethynyl)-27-tert-butyl-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]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;tert-butyl (1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-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-carboxylate;(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-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 is C[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]3C[C@@H]4C[C@@H]4[C@H]3CCCCCc3nc4ccc(C#CN)cc4nc3O2)[C@@H]1C(=O)CC1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C(F)F.C[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]3C[C@@H]4C[C@@H]4[C@H]3CCCCCc3nc4ccc(C#N)cc4nc3O2)[C@@H]1C(=O)O.C[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]3C[C@@H]4C[C@@H]4[C@H]3CCCCCc3nc4ccc(C#N)cc4nc3O2)[C@@H]1C(=O)OC(C)(C)C.

What is the InChIKey of (2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-7-(2-aminoethynyl)-27-tert-butyl-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]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;tert-butyl (1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-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-carboxylate;(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-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?

The InChIKey is FWRJCBRDQPSHBQ-ZDTISTQBSA-N. The full InChI is InChI=1S/C45H57F2N5O8S.C38H50N4O6.C34H42N4O6/c1-24-36-23-52(38(24)34(53)22-45(21-30(45)39(46)47)42(56)51-61(57,58)44(5)14-15-44)41(55)29(43(2,3)4)20-37(54)59-35-19-26-18-28(26)27(35)9-7-6-8-10-32-40(60-36)50-33-17-25(13-16-48)11-12-31(33)49-32;1-21-31-20-42(33(21)36(45)48-38(5,6)7)35(44)26(37(2,3)4)18-32(43)46-30-17-23-16-25(23)24(30)11-9-8-10-12-28-34(47-31)41-29-15-22(19-39)13-14-27(29)40-28;1-18-28-17-38(30(18)33(41)42)32(40)23(34(2,3)4)15-29(39)43-27-14-20-13-22(20)21(27)8-6-5-7-9-25-31(44-28)37-26-12-19(16-35)10-11-24(26)36-25/h11-12,17,24,26-30,35-36,38-39H,6-10,14-15,18-23,48H2,1-5H3,(H,51,56);13-15,21,23-26,30-31,33H,8-12,16-18,20H2,1-7H3;10-12,18,20-23,27-28,30H,5-9,13-15,17H2,1-4H3,(H,41,42)/t24-,26+,27-,28+,29-,30+,35-,36+,38+,45?;21-,23+,24-,25+,26-,30-,31+,33+;18-,20+,21-,22+,23-,27-,28+,30+/m111/s1.

What are the key properties of (2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-7-(2-aminoethynyl)-27-tert-butyl-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]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;tert-butyl (1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-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-carboxylate;(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-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?

(2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-7-(2-aminoethynyl)-27-tert-butyl-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]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;tert-butyl (1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-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-carboxylate;(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-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 has a molecular weight of 2127.61 g/mol, XLogP of 16.55, 9 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-7-(2-aminoethynyl)-27-tert-butyl-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]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;tert-butyl (1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-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-carboxylate;(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-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 is sourced from PubChem (CID 158164532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).