(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)-2-(triazol-1-ylmethyl)pentanoic acid

C23H21ClFN7O3 — CID 118252352

IUPAC(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)-2-(triazol-1-ylmethyl)pentanoic acid
SMILESO=C(N[C@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)CC(Cn1ccnn1)C(=O)O)c1cn[nH]n1
InChIInChI=1S/C23H21ClFN7O3/c24-17-5-6-20(25)19(11-17)15-3-1-14(2-4-15)9-18(28-22(33)21-12-27-30-29-21)10-16(23(34)35)13-32-8-7-26-31-32/h1-8,11-12,16,18H,9-10,13H2,(H,28,33)(H,34,35)(H,27,29,30)/t16?,18-/m1/s1
InChIKeyIUOVXIKEQVLRLW-UHUGOGIASA-N
MW497.92 g/mol
LogP2.99
Rot. Bonds10

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

(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)-2-(triazol-1-ylmethyl)pentanoic acid (PubChem CID 118252352) has the molecular formula C23H21ClFN7O3 and a molecular weight of 497.92 g/mol. Its IUPAC name is (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)-2-(triazol-1-ylmethyl)pentanoic acid.

Molecular Properties

Compound Name(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)-2-(triazol-1-ylmethyl)pentanoic acid
PubChem CID118252352
Molecular FormulaC23H21ClFN7O3
Molecular Weight497.92 g/mol
Exact Mass497.14
IUPAC Name(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)-2-(triazol-1-ylmethyl)pentanoic acid
SMILESO=C(N[C@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)CC(Cn1ccnn1)C(=O)O)c1cn[nH]n1
InChIInChI=1S/C23H21ClFN7O3/c24-17-5-6-20(25)19(11-17)15-3-1-14(2-4-15)9-18(28-22(33)21-12-27-30-29-21)10-16(23(34)35)13-32-8-7-26-31-32/h1-8,11-12,16,18H,9-10,13H2,(H,28,33)(H,34,35)(H,27,29,30)/t16?,18-/m1/s1
InChIKeyIUOVXIKEQVLRLW-UHUGOGIASA-N
XLogP2.99
TPSA138.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.92
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-hydroxyethylamino)methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 123723008
(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[(2S)-2-(hydroxymethyl)azetidin-1-yl]methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 118252310
(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-methylazetidin-1-yl)methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 129115744
5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2H-tetrazol-5-ylmethyl)-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 123666461
2-[(2-aminoacetyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 123703876
ethyl (2R,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)-2-[2-(triazol-2-yl)ethyl]pentanoate
CID 129147807
5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-pyridin-3-yl-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 118252376
methyl (2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate
CID 129147743
5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[2-(dimethylamino)acetyl]amino]-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 123784356
(2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[2-(dimethylamino)acetyl]amino]-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 118252442
ethyl (2R,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-cyanoethyl)-4-(2H-triazole-4-carbonylamino)pentanoate
CID 135157674
(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 73052912

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)-2-(triazol-1-ylmethyl)pentanoic acid?
The IUPAC name of (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)-2-(triazol-1-ylmethyl)pentanoic acid (CID 118252352) is (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)-2-(triazol-1-ylmethyl)pentanoic acid.
What is the SMILES notation for (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)-2-(triazol-1-ylmethyl)pentanoic acid?
The canonical SMILES for (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)-2-(triazol-1-ylmethyl)pentanoic acid is O=C(N[C@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)CC(Cn1ccnn1)C(=O)O)c1cn[nH]n1.
What is the InChIKey of (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)-2-(triazol-1-ylmethyl)pentanoic acid?
The InChIKey is IUOVXIKEQVLRLW-UHUGOGIASA-N. The full InChI is InChI=1S/C23H21ClFN7O3/c24-17-5-6-20(25)19(11-17)15-3-1-14(2-4-15)9-18(28-22(33)21-12-27-30-29-21)10-16(23(34)35)13-32-8-7-26-31-32/h1-8,11-12,16,18H,9-10,13H2,(H,28,33)(H,34,35)(H,27,29,30)/t16?,18-/m1/s1.
What are the key properties of (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)-2-(triazol-1-ylmethyl)pentanoic acid?
(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)-2-(triazol-1-ylmethyl)pentanoic acid has a molecular weight of 497.92 g/mol, XLogP of 2.99, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)-2-(triazol-1-ylmethyl)pentanoic acid is sourced from PubChem (CID 118252352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).