3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[4-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]thiophene-2-carbonyl]amino]acetyl]amino]propanoic acid

C20H21Cl2N5O6S — CID 23437656

IUPAC3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[4-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]thiophene-2-carbonyl]amino]acetyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)CNC(=O)c1cc(NC2=NCC(O)CN2)cs1)c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C20H21Cl2N5O6S/c21-9-1-12(18(32)13(22)2-9)14(4-17(30)31)27-16(29)7-23-19(33)15-3-10(8-34-15)26-20-24-5-11(28)6-25-20/h1-3,8,11,14,28,32H,4-7H2,(H,23,33)(H,27,29)(H,30,31)(H2,24,25,26)
InChIKeyPZXJSDSRVZTVEN-UHFFFAOYSA-N
MW530.39 g/mol
LogP1.55
Rot. Bonds8

About 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[4-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]thiophene-2-carbonyl]amino]acetyl]amino]propanoic acid

3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[4-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]thiophene-2-carbonyl]amino]acetyl]amino]propanoic acid (PubChem CID 23437656) has the molecular formula C20H21Cl2N5O6S and a molecular weight of 530.39 g/mol. Its IUPAC name is 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[4-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]thiophene-2-carbonyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[4-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]thiophene-2-carbonyl]amino]acetyl]amino]propanoic acid
PubChem CID23437656
Molecular FormulaC20H21Cl2N5O6S
Molecular Weight530.39 g/mol
Exact Mass529.06
IUPAC Name3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[4-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]thiophene-2-carbonyl]amino]acetyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)CNC(=O)c1cc(NC2=NCC(O)CN2)cs1)c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C20H21Cl2N5O6S/c21-9-1-12(18(32)13(22)2-9)14(4-17(30)31)27-16(29)7-23-19(33)15-3-10(8-34-15)26-20-24-5-11(28)6-25-20/h1-3,8,11,14,28,32H,4-7H2,(H,23,33)(H,27,29)(H,30,31)(H2,24,25,26)
InChIKeyPZXJSDSRVZTVEN-UHFFFAOYSA-N
XLogP1.55
TPSA172.38 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.39
LogP ≤ 51.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[4-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]thiophene-2-carbonyl]amino]acetyl]amino]propanoic acid?
The IUPAC name of 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[4-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]thiophene-2-carbonyl]amino]acetyl]amino]propanoic acid (CID 23437656) is 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[4-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]thiophene-2-carbonyl]amino]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[4-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]thiophene-2-carbonyl]amino]acetyl]amino]propanoic acid?
The canonical SMILES for 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[4-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]thiophene-2-carbonyl]amino]acetyl]amino]propanoic acid is O=C(O)CC(NC(=O)CNC(=O)c1cc(NC2=NCC(O)CN2)cs1)c1cc(Cl)cc(Cl)c1O.
What is the InChIKey of 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[4-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]thiophene-2-carbonyl]amino]acetyl]amino]propanoic acid?
The InChIKey is PZXJSDSRVZTVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N5O6S/c21-9-1-12(18(32)13(22)2-9)14(4-17(30)31)27-16(29)7-23-19(33)15-3-10(8-34-15)26-20-24-5-11(28)6-25-20/h1-3,8,11,14,28,32H,4-7H2,(H,23,33)(H,27,29)(H,30,31)(H2,24,25,26).
What are the key properties of 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[4-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]thiophene-2-carbonyl]amino]acetyl]amino]propanoic acid?
3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[4-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]thiophene-2-carbonyl]amino]acetyl]amino]propanoic acid has a molecular weight of 530.39 g/mol, XLogP of 1.55, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[4-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]thiophene-2-carbonyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 23437656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).