(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-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C38H48N10O13S — CID 146385951

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-methoxyphenoxy]-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-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 146385951) has the molecular formula C38H48N10O13S and a molecular weight of 884.93 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-methoxyphenoxy]-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-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 146385951
• Molecular Formula: C38H48N10O13S
• Molecular Weight: 884.93 g/mol
• Exact Mass: 884.31
• 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-methoxyphenoxy]-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(OC)c4)C[C@H]3C2)n1
• InChI: InChI=1S/C38H48N10O13S/c1-44(10-11-45(2)38(56)59-17-19-6-7-24(25(12-19)57-4)60-33-28(51)26(49)27(50)29(61-33)32(52)53)37(55)48-9-8-23-30(39-18-40-31(23)48)46(3)22-13-20-15-47(16-21(20)14-22)36(54)42-35-41-34(58-5)43-62-35/h6-9,12,18,20-22,26-29,33,49-51H,10-11,13-17H2,1-5H3,(H,52,53)(H,41,42,43,54)/t20-,21+,22?,26-,27-,28+,29-,33+/m0/s1
• InChIKey: NQGXRLXABSIXHZ-WLYJWKARSA-N
• XLogP: 1.12
• TPSA: 276.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.93
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

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-methoxyphenoxy]-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-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 146385951) 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-methoxyphenoxy]-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-methoxyphenoxy]-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-methoxyphenoxy]-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(OC)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-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is NQGXRLXABSIXHZ-WLYJWKARSA-N. The full InChI is InChI=1S/C38H48N10O13S/c1-44(10-11-45(2)38(56)59-17-19-6-7-24(25(12-19)57-4)60-33-28(51)26(49)27(50)29(61-33)32(52)53)37(55)48-9-8-23-30(39-18-40-31(23)48)46(3)22-13-20-15-47(16-21(20)14-22)36(54)42-35-41-34(58-5)43-62-35/h6-9,12,18,20-22,26-29,33,49-51H,10-11,13-17H2,1-5H3,(H,52,53)(H,41,42,43,54)/t20-,21+,22?,26-,27-,28+,29-,33+/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-methoxyphenoxy]-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-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 884.93 g/mol, XLogP of 1.12, 13 rotatable bonds, 5 hydrogen bond donors, and 19 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-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 146385951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).