ethyl (3R)-3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-2-oxo-3H-pyridine-5-carbonyl]amino]acetyl]amino]propanoate

C23H26Cl2N6O7 — CID 91608669

IUPACethyl (3R)-3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-2-oxo-3H-pyridine-5-carbonyl]amino]acetyl]amino]propanoate
SMILESCCOC(=O)C[C@@H](NC(=O)CNC(=O)C1=CC(NC2=NCC(O)CN2)C(=O)N=C1)c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C23H26Cl2N6O7/c1-2-38-19(34)6-16(14-4-12(24)5-15(25)20(14)35)30-18(33)10-27-21(36)11-3-17(22(37)26-7-11)31-23-28-8-13(32)9-29-23/h3-5,7,13,16-17,32,35H,2,6,8-10H2,1H3,(H,27,36)(H,30,33)(H2,28,29,31)/t16-,17?/m1/s1
InChIKeyMQQQZHWTYPSQKL-TZHYSIJRSA-N
MW569.40 g/mol
LogP-0.26
Rot. Bonds9

About ethyl (3R)-3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-2-oxo-3H-pyridine-5-carbonyl]amino]acetyl]amino]propanoate

ethyl (3R)-3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-2-oxo-3H-pyridine-5-carbonyl]amino]acetyl]amino]propanoate (PubChem CID 91608669) has the molecular formula C23H26Cl2N6O7 and a molecular weight of 569.40 g/mol. Its IUPAC name is ethyl (3R)-3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-2-oxo-3H-pyridine-5-carbonyl]amino]acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-2-oxo-3H-pyridine-5-carbonyl]amino]acetyl]amino]propanoate
PubChem CID91608669
Molecular FormulaC23H26Cl2N6O7
Molecular Weight569.40 g/mol
Exact Mass568.12
IUPAC Nameethyl (3R)-3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-2-oxo-3H-pyridine-5-carbonyl]amino]acetyl]amino]propanoate
SMILESCCOC(=O)C[C@@H](NC(=O)CNC(=O)C1=CC(NC2=NCC(O)CN2)C(=O)N=C1)c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C23H26Cl2N6O7/c1-2-38-19(34)6-16(14-4-12(24)5-15(25)20(14)35)30-18(33)10-27-21(36)11-3-17(22(37)26-7-11)31-23-28-8-13(32)9-29-23/h3-5,7,13,16-17,32,35H,2,6,8-10H2,1H3,(H,27,36)(H,30,33)(H2,28,29,31)/t16-,17?/m1/s1
InChIKeyMQQQZHWTYPSQKL-TZHYSIJRSA-N
XLogP-0.26
TPSA190.81 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.40
LogP ≤ 5-0.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze ethyl (3R)-3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-2-oxo-3H-pyridine-5-carbonyl]amino]acetyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-2-oxo-3H-pyridine-5-carbonyl]amino]acetyl]amino]propanoate?
The IUPAC name of ethyl (3R)-3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-2-oxo-3H-pyridine-5-carbonyl]amino]acetyl]amino]propanoate (CID 91608669) is ethyl (3R)-3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-2-oxo-3H-pyridine-5-carbonyl]amino]acetyl]amino]propanoate.
What is the SMILES notation for ethyl (3R)-3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-2-oxo-3H-pyridine-5-carbonyl]amino]acetyl]amino]propanoate?
The canonical SMILES for ethyl (3R)-3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-2-oxo-3H-pyridine-5-carbonyl]amino]acetyl]amino]propanoate is CCOC(=O)C[C@@H](NC(=O)CNC(=O)C1=CC(NC2=NCC(O)CN2)C(=O)N=C1)c1cc(Cl)cc(Cl)c1O.
What is the InChIKey of ethyl (3R)-3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-2-oxo-3H-pyridine-5-carbonyl]amino]acetyl]amino]propanoate?
The InChIKey is MQQQZHWTYPSQKL-TZHYSIJRSA-N. The full InChI is InChI=1S/C23H26Cl2N6O7/c1-2-38-19(34)6-16(14-4-12(24)5-15(25)20(14)35)30-18(33)10-27-21(36)11-3-17(22(37)26-7-11)31-23-28-8-13(32)9-29-23/h3-5,7,13,16-17,32,35H,2,6,8-10H2,1H3,(H,27,36)(H,30,33)(H2,28,29,31)/t16-,17?/m1/s1.
What are the key properties of ethyl (3R)-3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-2-oxo-3H-pyridine-5-carbonyl]amino]acetyl]amino]propanoate?
ethyl (3R)-3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-2-oxo-3H-pyridine-5-carbonyl]amino]acetyl]amino]propanoate has a molecular weight of 569.40 g/mol, XLogP of -0.26, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-2-oxo-3H-pyridine-5-carbonyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 91608669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).