(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[[1-(2-hydroxyethyl)triazole-4-carbonyl]amino]-2-(methoxymethyl)-2-methylpentanoic acid

C25H28ClFN4O5 — CID 118253956

IUPAC(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[[1-(2-hydroxyethyl)triazole-4-carbonyl]amino]-2-(methoxymethyl)-2-methylpentanoic acid
SMILESCOC[C@](C)(C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cn(CCO)nn1)C(=O)O
InChIInChI=1S/C25H28ClFN4O5/c1-25(15-36-2,24(34)35)13-19(28-23(33)22-14-31(9-10-32)30-29-22)11-16-3-5-17(6-4-16)20-12-18(26)7-8-21(20)27/h3-8,12,14,19,32H,9-11,13,15H2,1-2H3,(H,28,33)(H,34,35)/t19-,25+/m1/s1
InChIKeyHVOMDXQHJNXCFC-CLOONOSVSA-N
MW518.97 g/mol
LogP3.20
Rot. Bonds12

About (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[[1-(2-hydroxyethyl)triazole-4-carbonyl]amino]-2-(methoxymethyl)-2-methylpentanoic acid

(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[[1-(2-hydroxyethyl)triazole-4-carbonyl]amino]-2-(methoxymethyl)-2-methylpentanoic acid (PubChem CID 118253956) has the molecular formula C25H28ClFN4O5 and a molecular weight of 518.97 g/mol. Its IUPAC name is (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[[1-(2-hydroxyethyl)triazole-4-carbonyl]amino]-2-(methoxymethyl)-2-methylpentanoic acid.

Molecular Properties

Compound Name(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[[1-(2-hydroxyethyl)triazole-4-carbonyl]amino]-2-(methoxymethyl)-2-methylpentanoic acid
PubChem CID118253956
Molecular FormulaC25H28ClFN4O5
Molecular Weight518.97 g/mol
Exact Mass518.17
IUPAC Name(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[[1-(2-hydroxyethyl)triazole-4-carbonyl]amino]-2-(methoxymethyl)-2-methylpentanoic acid
SMILESCOC[C@](C)(C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cn(CCO)nn1)C(=O)O
InChIInChI=1S/C25H28ClFN4O5/c1-25(15-36-2,24(34)35)13-19(28-23(33)22-14-31(9-10-32)30-29-22)11-16-3-5-17(6-4-16)20-12-18(26)7-8-21(20)27/h3-8,12,14,19,32H,9-11,13,15H2,1-2H3,(H,28,33)(H,34,35)/t19-,25+/m1/s1
InChIKeyHVOMDXQHJNXCFC-CLOONOSVSA-N
XLogP3.20
TPSA126.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.97
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[[1-(2-hydroxyethyl)triazole-4-carbonyl]amino]-2-(methoxymethyl)-2-methylpentanoic acid?
The IUPAC name of (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[[1-(2-hydroxyethyl)triazole-4-carbonyl]amino]-2-(methoxymethyl)-2-methylpentanoic acid (CID 118253956) is (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[[1-(2-hydroxyethyl)triazole-4-carbonyl]amino]-2-(methoxymethyl)-2-methylpentanoic acid.
What is the SMILES notation for (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[[1-(2-hydroxyethyl)triazole-4-carbonyl]amino]-2-(methoxymethyl)-2-methylpentanoic acid?
The canonical SMILES for (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[[1-(2-hydroxyethyl)triazole-4-carbonyl]amino]-2-(methoxymethyl)-2-methylpentanoic acid is COC[C@](C)(C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cn(CCO)nn1)C(=O)O.
What is the InChIKey of (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[[1-(2-hydroxyethyl)triazole-4-carbonyl]amino]-2-(methoxymethyl)-2-methylpentanoic acid?
The InChIKey is HVOMDXQHJNXCFC-CLOONOSVSA-N. The full InChI is InChI=1S/C25H28ClFN4O5/c1-25(15-36-2,24(34)35)13-19(28-23(33)22-14-31(9-10-32)30-29-22)11-16-3-5-17(6-4-16)20-12-18(26)7-8-21(20)27/h3-8,12,14,19,32H,9-11,13,15H2,1-2H3,(H,28,33)(H,34,35)/t19-,25+/m1/s1.
What are the key properties of (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[[1-(2-hydroxyethyl)triazole-4-carbonyl]amino]-2-(methoxymethyl)-2-methylpentanoic acid?
(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[[1-(2-hydroxyethyl)triazole-4-carbonyl]amino]-2-(methoxymethyl)-2-methylpentanoic acid has a molecular weight of 518.97 g/mol, XLogP of 3.20, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[[1-(2-hydroxyethyl)triazole-4-carbonyl]amino]-2-(methoxymethyl)-2-methylpentanoic acid is sourced from PubChem (CID 118253956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).