(2S,3S,4S,5R,6S)-6-[4-[[2-[[4-[[(3aR,6aS)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-(trifluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C38H45F3N10O12S — CID 146385948

About (2S,3S,4S,5R,6S)-6-[4-[[2-[[4-[[(3aR,6aS)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-(trifluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[4-[[2-[[4-[[(3aR,6aS)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-(trifluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 146385948) has the molecular formula C38H45F3N10O12S and a molecular weight of 922.90 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[4-[[2-[[4-[[(3aR,6aS)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-(trifluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[4-[[2-[[4-[[(3aR,6aS)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-(trifluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 146385948
• Molecular Formula: C38H45F3N10O12S
• Molecular Weight: 922.90 g/mol
• Exact Mass: 922.29
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[4-[[2-[[4-[[(3aR,6aS)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-(trifluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: COc1nsc(NC(=O)N2C[C@H]3CC(N(C)c4ncnc5c4ccn5C(=O)N(C)CCN(C)C(=O)OCc4ccc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)c(C(F)(F)F)c4)C[C@H]3C2)n1
• InChI: InChI=1S/C38H45F3N10O12S/c1-47(9-10-48(2)37(59)61-16-18-5-6-24(23(11-18)38(39,40)41)62-32-27(54)25(52)26(53)28(63-32)31(55)56)36(58)51-8-7-22-29(42-17-43-30(22)51)49(3)21-12-19-14-50(15-20(19)13-21)35(57)45-34-44-33(60-4)46-64-34/h5-8,11,17,19-21,25-28,32,52-54H,9-10,12-16H2,1-4H3,(H,55,56)(H,44,45,46,57)/t19-,20+,21?,25-,26-,27+,28-,32+/m0/s1
• InChIKey: DFEPLUPWVSRPCI-ATRXVVHDSA-N
• XLogP: 2.13
• TPSA: 267.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	922.90
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[4-[[2-[[4-[[(3aR,6aS)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-(trifluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[4-[[2-[[4-[[(3aR,6aS)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-(trifluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 146385948) is (2S,3S,4S,5R,6S)-6-[4-[[2-[[4-[[(3aR,6aS)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-(trifluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[4-[[2-[[4-[[(3aR,6aS)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-(trifluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[4-[[2-[[4-[[(3aR,6aS)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-(trifluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is COc1nsc(NC(=O)N2C[C@H]3CC(N(C)c4ncnc5c4ccn5C(=O)N(C)CCN(C)C(=O)OCc4ccc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)c(C(F)(F)F)c4)C[C@H]3C2)n1.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[4-[[2-[[4-[[(3aR,6aS)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-(trifluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is DFEPLUPWVSRPCI-ATRXVVHDSA-N. The full InChI is InChI=1S/C38H45F3N10O12S/c1-47(9-10-48(2)37(59)61-16-18-5-6-24(23(11-18)38(39,40)41)62-32-27(54)25(52)26(53)28(63-32)31(55)56)36(58)51-8-7-22-29(42-17-43-30(22)51)49(3)21-12-19-14-50(15-20(19)13-21)35(57)45-34-44-33(60-4)46-64-34/h5-8,11,17,19-21,25-28,32,52-54H,9-10,12-16H2,1-4H3,(H,55,56)(H,44,45,46,57)/t19-,20+,21?,25-,26-,27+,28-,32+/m0/s1.

What are the key properties of (2S,3S,4S,5R,6S)-6-[4-[[2-[[4-[[(3aR,6aS)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-(trifluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-6-[4-[[2-[[4-[[(3aR,6aS)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-(trifluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 922.90 g/mol, XLogP of 2.13, 12 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[4-[[2-[[4-[[(3aR,6aS)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-(trifluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 146385948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).