(2S,3S,4S,5R,6S)-6-[4-[[(1R,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(sulfamoyloxymethyl)cyclopentyl]oxycarbonyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C48H56N8O17S — CID 159421898

IUPAC(2S,3S,4S,5R,6S)-6-[4-[[(1R,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(sulfamoyloxymethyl)cyclopentyl]oxycarbonyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESNS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@H]1OC(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)CCCCCN2C(=O)C=CC2=O)c1
InChIInChI=1S/C48H56N8O17S/c49-74(67,68)70-24-28-21-29(55-19-16-31-44(51-25-52-45(31)55)54-32-11-10-27-6-3-4-7-30(27)32)22-35(28)72-48(66)69-23-26-9-12-34(71-47-42(63)40(61)41(62)43(73-47)46(64)65)33(20-26)53-37(58)15-17-50-36(57)8-2-1-5-18-56-38(59)13-14-39(56)60/h3-4,6-7,9,12-14,16,19-20,25,28-29,32,35,40-43,47,61-63H,1-2,5,8,10-11,15,17-18,21-24H2,(H,50,57)(H,53,58)(H,64,65)(H2,49,67,68)(H,51,52,54)/t28-,29+,32-,35+,40-,41-,42+,43-,47+/m0/s1
InChIKeyLPWGKQSUKLBPEK-DEQOUWSISA-N
MW1049.08 g/mol
LogP1.63
Rot. Bonds22

About (2S,3S,4S,5R,6S)-6-[4-[[(1R,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(sulfamoyloxymethyl)cyclopentyl]oxycarbonyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[4-[[(1R,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(sulfamoyloxymethyl)cyclopentyl]oxycarbonyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 159421898) has the molecular formula C48H56N8O17S and a molecular weight of 1049.08 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[4-[[(1R,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(sulfamoyloxymethyl)cyclopentyl]oxycarbonyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-6-[4-[[(1R,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(sulfamoyloxymethyl)cyclopentyl]oxycarbonyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID159421898
Molecular FormulaC48H56N8O17S
Molecular Weight1049.08 g/mol
Exact Mass1048.35
IUPAC Name(2S,3S,4S,5R,6S)-6-[4-[[(1R,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(sulfamoyloxymethyl)cyclopentyl]oxycarbonyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESNS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@H]1OC(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)CCCCCN2C(=O)C=CC2=O)c1
InChIInChI=1S/C48H56N8O17S/c49-74(67,68)70-24-28-21-29(55-19-16-31-44(51-25-52-45(31)55)54-32-11-10-27-6-3-4-7-30(27)32)22-35(28)72-48(66)69-23-26-9-12-34(71-47-42(63)40(61)41(62)43(73-47)46(64)65)33(20-26)53-37(58)15-17-50-36(57)8-2-1-5-18-56-38(59)13-14-39(56)60/h3-4,6-7,9,12-14,16,19-20,25,28-29,32,35,40-43,47,61-63H,1-2,5,8,10-11,15,17-18,21-24H2,(H,50,57)(H,53,58)(H,64,65)(H2,49,67,68)(H,51,52,54)/t28-,29+,32-,35+,40-,41-,42+,43-,47+/m0/s1
InChIKeyLPWGKQSUKLBPEK-DEQOUWSISA-N
XLogP1.63
TPSA359.69 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds22
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001049.08
LogP ≤ 51.63
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2S,3S,4S,5R,6S)-6-[4-[[(1R,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(sulfamoyloxymethyl)cyclopentyl]oxycarbonyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[4-[[(1R,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(sulfamoyloxymethyl)cyclopentyl]oxycarbonyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-6-[4-[[(1R,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(sulfamoyloxymethyl)cyclopentyl]oxycarbonyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 159421898) is (2S,3S,4S,5R,6S)-6-[4-[[(1R,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(sulfamoyloxymethyl)cyclopentyl]oxycarbonyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[4-[[(1R,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(sulfamoyloxymethyl)cyclopentyl]oxycarbonyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-6-[4-[[(1R,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(sulfamoyloxymethyl)cyclopentyl]oxycarbonyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@H]1OC(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)CCCCCN2C(=O)C=CC2=O)c1.
What is the InChIKey of (2S,3S,4S,5R,6S)-6-[4-[[(1R,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(sulfamoyloxymethyl)cyclopentyl]oxycarbonyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is LPWGKQSUKLBPEK-DEQOUWSISA-N. The full InChI is InChI=1S/C48H56N8O17S/c49-74(67,68)70-24-28-21-29(55-19-16-31-44(51-25-52-45(31)55)54-32-11-10-27-6-3-4-7-30(27)32)22-35(28)72-48(66)69-23-26-9-12-34(71-47-42(63)40(61)41(62)43(73-47)46(64)65)33(20-26)53-37(58)15-17-50-36(57)8-2-1-5-18-56-38(59)13-14-39(56)60/h3-4,6-7,9,12-14,16,19-20,25,28-29,32,35,40-43,47,61-63H,1-2,5,8,10-11,15,17-18,21-24H2,(H,50,57)(H,53,58)(H,64,65)(H2,49,67,68)(H,51,52,54)/t28-,29+,32-,35+,40-,41-,42+,43-,47+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-6-[4-[[(1R,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(sulfamoyloxymethyl)cyclopentyl]oxycarbonyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-6-[4-[[(1R,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(sulfamoyloxymethyl)cyclopentyl]oxycarbonyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1049.08 g/mol, XLogP of 1.63, 22 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-6-[4-[[(1R,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(sulfamoyloxymethyl)cyclopentyl]oxycarbonyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 159421898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).