(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-methylazetidin-1-yl)methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid

C25H27ClFN5O3 — CID 129115744

IUPAC(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-methylazetidin-1-yl)methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid
SMILESCC1CCN1CC(C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cn[nH]n1)C(=O)O
InChIInChI=1S/C25H27ClFN5O3/c1-15-8-9-32(15)14-18(25(34)35)11-20(29-24(33)23-13-28-31-30-23)10-16-2-4-17(5-3-16)21-12-19(26)6-7-22(21)27/h2-7,12-13,15,18,20H,8-11,14H2,1H3,(H,29,33)(H,34,35)(H,28,30,31)/t15?,18?,20-/m1/s1
InChIKeyXNXMPCRPWMSMOF-PKUWUEBNSA-N
MW499.97 g/mol
LogP3.79
Rot. Bonds10

About (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-methylazetidin-1-yl)methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid

(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-methylazetidin-1-yl)methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid (PubChem CID 129115744) has the molecular formula C25H27ClFN5O3 and a molecular weight of 499.97 g/mol. Its IUPAC name is (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-methylazetidin-1-yl)methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid.

Molecular Properties

Compound Name(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-methylazetidin-1-yl)methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid
PubChem CID129115744
Molecular FormulaC25H27ClFN5O3
Molecular Weight499.97 g/mol
Exact Mass499.18
IUPAC Name(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-methylazetidin-1-yl)methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid
SMILESCC1CCN1CC(C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cn[nH]n1)C(=O)O
InChIInChI=1S/C25H27ClFN5O3/c1-15-8-9-32(15)14-18(25(34)35)11-20(29-24(33)23-13-28-31-30-23)10-16-2-4-17(5-3-16)21-12-19(26)6-7-22(21)27/h2-7,12-13,15,18,20H,8-11,14H2,1H3,(H,29,33)(H,34,35)(H,28,30,31)/t15?,18?,20-/m1/s1
InChIKeyXNXMPCRPWMSMOF-PKUWUEBNSA-N
XLogP3.79
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.97
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-methylazetidin-1-yl)methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid?
The IUPAC name of (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-methylazetidin-1-yl)methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid (CID 129115744) is (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-methylazetidin-1-yl)methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid.
What is the SMILES notation for (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-methylazetidin-1-yl)methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid?
The canonical SMILES for (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-methylazetidin-1-yl)methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid is CC1CCN1CC(C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cn[nH]n1)C(=O)O.
What is the InChIKey of (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-methylazetidin-1-yl)methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid?
The InChIKey is XNXMPCRPWMSMOF-PKUWUEBNSA-N. The full InChI is InChI=1S/C25H27ClFN5O3/c1-15-8-9-32(15)14-18(25(34)35)11-20(29-24(33)23-13-28-31-30-23)10-16-2-4-17(5-3-16)21-12-19(26)6-7-22(21)27/h2-7,12-13,15,18,20H,8-11,14H2,1H3,(H,29,33)(H,34,35)(H,28,30,31)/t15?,18?,20-/m1/s1.
What are the key properties of (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-methylazetidin-1-yl)methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid?
(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-methylazetidin-1-yl)methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid has a molecular weight of 499.97 g/mol, XLogP of 3.79, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-methylazetidin-1-yl)methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid is sourced from PubChem (CID 129115744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).