2-[(2-aminoacetyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid

C22H22ClFN6O4 — CID 123703876

IUPAC2-[(2-aminoacetyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid
SMILESNCC(=O)NC(CC(Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cn[nH]n1)C(=O)O
InChIInChI=1S/C22H22ClFN6O4/c23-14-5-6-17(24)16(8-14)13-3-1-12(2-4-13)7-15(27-21(32)19-11-26-30-29-19)9-18(22(33)34)28-20(31)10-25/h1-6,8,11,15,18H,7,9-10,25H2,(H,27,32)(H,28,31)(H,33,34)(H,26,29,30)
InChIKeyKZQBVNLRMVBKLB-UHFFFAOYSA-N
MW488.91 g/mol
LogP1.52
Rot. Bonds10

About 2-[(2-aminoacetyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid

2-[(2-aminoacetyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid (PubChem CID 123703876) has the molecular formula C22H22ClFN6O4 and a molecular weight of 488.91 g/mol. Its IUPAC name is 2-[(2-aminoacetyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid.

Molecular Properties

Compound Name2-[(2-aminoacetyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid
PubChem CID123703876
Molecular FormulaC22H22ClFN6O4
Molecular Weight488.91 g/mol
Exact Mass488.14
IUPAC Name2-[(2-aminoacetyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid
SMILESNCC(=O)NC(CC(Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cn[nH]n1)C(=O)O
InChIInChI=1S/C22H22ClFN6O4/c23-14-5-6-17(24)16(8-14)13-3-1-12(2-4-13)7-15(27-21(32)19-11-26-30-29-19)9-18(22(33)34)28-20(31)10-25/h1-6,8,11,15,18H,7,9-10,25H2,(H,27,32)(H,28,31)(H,33,34)(H,26,29,30)
InChIKeyKZQBVNLRMVBKLB-UHFFFAOYSA-N
XLogP1.52
TPSA163.09 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.91
LogP ≤ 51.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 2-[(2-aminoacetyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[2-(dimethylamino)acetyl]amino]-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 118252442
5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[2-(dimethylamino)acetyl]amino]-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 123784356
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-hydroxyethylamino)methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 123723008
5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2H-tetrazol-5-ylmethyl)-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 123666461
5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-pyridin-3-yl-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 118252376
(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)-2-(triazol-1-ylmethyl)pentanoic acid
CID 118252352
(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 73052912
2-[(2-aminoacetyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(4-propan-2-yl-1,3-oxazole-2-carbonyl)amino]pentanoic acid
CID 118280439
(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
methyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-pyridin-2-yl-4-(2H-triazole-4-carbonylamino)pentanoate
CID 118259154

Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminoacetyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid?
The IUPAC name of 2-[(2-aminoacetyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid (CID 123703876) is 2-[(2-aminoacetyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid.
What is the SMILES notation for 2-[(2-aminoacetyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid?
The canonical SMILES for 2-[(2-aminoacetyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid is NCC(=O)NC(CC(Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cn[nH]n1)C(=O)O.
What is the InChIKey of 2-[(2-aminoacetyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid?
The InChIKey is KZQBVNLRMVBKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN6O4/c23-14-5-6-17(24)16(8-14)13-3-1-12(2-4-13)7-15(27-21(32)19-11-26-30-29-19)9-18(22(33)34)28-20(31)10-25/h1-6,8,11,15,18H,7,9-10,25H2,(H,27,32)(H,28,31)(H,33,34)(H,26,29,30).
What are the key properties of 2-[(2-aminoacetyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid?
2-[(2-aminoacetyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid has a molecular weight of 488.91 g/mol, XLogP of 1.52, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-aminoacetyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid is sourced from PubChem (CID 123703876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).