ethyl 4-[[5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]butanoate

C24H31N5O5S — CID 58570573

IUPACethyl 4-[[5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]butanoate
SMILESCCOC(=O)CCCNc1nc(C)c(-c2nc3ccccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C24H31N5O5S/c1-3-34-18(31)9-6-10-25-24-26-13(2)19(23-28-15-7-4-5-8-17(15)35-23)22(29-24)27-16-11-14(12-30)20(32)21(16)33/h4-5,7-8,14,16,20-21,30,32-33H,3,6,9-12H2,1-2H3,(H2,25,26,27,29)/t14-,16-,20-,21+/m1/s1
InChIKeyCITXIVNZTGIWIL-XQJRBRMLSA-N
MW501.61 g/mol
LogP2.33
Rot. Bonds10

About ethyl 4-[[5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]butanoate

ethyl 4-[[5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]butanoate (PubChem CID 58570573) has the molecular formula C24H31N5O5S and a molecular weight of 501.61 g/mol. Its IUPAC name is ethyl 4-[[5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]butanoate
PubChem CID58570573
Molecular FormulaC24H31N5O5S
Molecular Weight501.61 g/mol
Exact Mass501.20
IUPAC Nameethyl 4-[[5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]butanoate
SMILESCCOC(=O)CCCNc1nc(C)c(-c2nc3ccccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C24H31N5O5S/c1-3-34-18(31)9-6-10-25-24-26-13(2)19(23-28-15-7-4-5-8-17(15)35-23)22(29-24)27-16-11-14(12-30)20(32)21(16)33/h4-5,7-8,14,16,20-21,30,32-33H,3,6,9-12H2,1-2H3,(H2,25,26,27,29)/t14-,16-,20-,21+/m1/s1
InChIKeyCITXIVNZTGIWIL-XQJRBRMLSA-N
XLogP2.33
TPSA149.72 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.61
LogP ≤ 52.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl 4-[[5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]butanoate?
The IUPAC name of ethyl 4-[[5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]butanoate (CID 58570573) is ethyl 4-[[5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]butanoate?
The canonical SMILES for ethyl 4-[[5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]butanoate is CCOC(=O)CCCNc1nc(C)c(-c2nc3ccccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1.
What is the InChIKey of ethyl 4-[[5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]butanoate?
The InChIKey is CITXIVNZTGIWIL-XQJRBRMLSA-N. The full InChI is InChI=1S/C24H31N5O5S/c1-3-34-18(31)9-6-10-25-24-26-13(2)19(23-28-15-7-4-5-8-17(15)35-23)22(29-24)27-16-11-14(12-30)20(32)21(16)33/h4-5,7-8,14,16,20-21,30,32-33H,3,6,9-12H2,1-2H3,(H2,25,26,27,29)/t14-,16-,20-,21+/m1/s1.
What are the key properties of ethyl 4-[[5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]butanoate?
ethyl 4-[[5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]butanoate has a molecular weight of 501.61 g/mol, XLogP of 2.33, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]butanoate is sourced from PubChem (CID 58570573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).