(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
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(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
SMILESCOc1nsc(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
InChIInChI=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
InChIKeyNQGXRLXABSIXHZ-WLYJWKARSA-N
MW884.93 g/mol
LogP1.12
Rot. Bonds13
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).
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Sources
- PubChem CID 146385951 — identifiers, structure, computed properties (public domain)
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