5-[5-(2,3-dichlorophenyl)tetrazol-2-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxopentanoic acid

C29H33Cl2N7O6 — CID 22881332

IUPAC5-[5-(2,3-dichlorophenyl)tetrazol-2-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxopentanoic acid
SMILESCC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(=O)O)C(=O)Cn1nnc(-c2cccc(Cl)c2Cl)n1
InChIInChI=1S/C29H33Cl2N7O6/c1-16(2)26(34-23(40)13-12-18-8-5-4-6-9-18)29(44)32-17(3)28(43)33-21(14-24(41)42)22(39)15-38-36-27(35-37-38)19-10-7-11-20(30)25(19)31/h4-11,16-17,21,26H,12-15H2,1-3H3,(H,32,44)(H,33,43)(H,34,40)(H,41,42)/t17-,21?,26-/m0/s1
InChIKeyWQEJXXMTVXIZBE-KEIDLAPESA-N
MW646.53 g/mol
LogP2.45
Rot. Bonds15

About 5-[5-(2,3-dichlorophenyl)tetrazol-2-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxopentanoic acid

5-[5-(2,3-dichlorophenyl)tetrazol-2-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxopentanoic acid (PubChem CID 22881332) has the molecular formula C29H33Cl2N7O6 and a molecular weight of 646.53 g/mol. Its IUPAC name is 5-[5-(2,3-dichlorophenyl)tetrazol-2-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxopentanoic acid.

Molecular Properties

Compound Name5-[5-(2,3-dichlorophenyl)tetrazol-2-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxopentanoic acid
PubChem CID22881332
Molecular FormulaC29H33Cl2N7O6
Molecular Weight646.53 g/mol
Exact Mass645.19
IUPAC Name5-[5-(2,3-dichlorophenyl)tetrazol-2-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxopentanoic acid
SMILESCC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(=O)O)C(=O)Cn1nnc(-c2cccc(Cl)c2Cl)n1
InChIInChI=1S/C29H33Cl2N7O6/c1-16(2)26(34-23(40)13-12-18-8-5-4-6-9-18)29(44)32-17(3)28(43)33-21(14-24(41)42)22(39)15-38-36-27(35-37-38)19-10-7-11-20(30)25(19)31/h4-11,16-17,21,26H,12-15H2,1-3H3,(H,32,44)(H,33,43)(H,34,40)(H,41,42)/t17-,21?,26-/m0/s1
InChIKeyWQEJXXMTVXIZBE-KEIDLAPESA-N
XLogP2.45
TPSA185.27 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.53
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 5-[5-(2,3-dichlorophenyl)tetrazol-2-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxopentanoic 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

3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-(5-pyridin-2-yltetrazol-2-yl)pentanoic acid
CID 22881357
3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-7-phenylheptanoic acid
CID 70045653
5-[5-(2-chlorophenyl)tetrazol-2-yl]-4-oxo-3-(4-phenylbutanethioylamino)pentanoic acid
CID 19707163
tert-butyl 3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-[5-(2-phenylphenyl)tetrazol-1-yl]pentanoate
CID 70090619
2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-(4-phenylbutan-2-yl)acetamide
CID 4810024
(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-(2,3,4,5,6-pentafluorobenzoyl)oxypentanoic acid
CID 10394403
3-[2-[[2-(benzylsulfanylcarbonylamino)acetyl]amino]propanoylamino]-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxopentanoic acid
CID 18725962
5-[5-(2-chloro-5-methylphenyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 54209336
3-amino-5-[5-(2-chlorophenyl)tetrazol-2-yl]-4-oxopentanoic acid
CID 139722485
2-[5-(3-chlorophenyl)tetrazol-2-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 7490784
3-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]butanoic acid
CID 119221158
N-[(2S)-butan-2-yl]-2-[5-(2-chlorophenyl)tetrazol-2-yl]acetamide
CID 7634924

Frequently Asked Questions

What is the IUPAC name of 5-[5-(2,3-dichlorophenyl)tetrazol-2-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxopentanoic acid?
The IUPAC name of 5-[5-(2,3-dichlorophenyl)tetrazol-2-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxopentanoic acid (CID 22881332) is 5-[5-(2,3-dichlorophenyl)tetrazol-2-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxopentanoic acid.
What is the SMILES notation for 5-[5-(2,3-dichlorophenyl)tetrazol-2-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxopentanoic acid?
The canonical SMILES for 5-[5-(2,3-dichlorophenyl)tetrazol-2-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxopentanoic acid is CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(=O)O)C(=O)Cn1nnc(-c2cccc(Cl)c2Cl)n1.
What is the InChIKey of 5-[5-(2,3-dichlorophenyl)tetrazol-2-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxopentanoic acid?
The InChIKey is WQEJXXMTVXIZBE-KEIDLAPESA-N. The full InChI is InChI=1S/C29H33Cl2N7O6/c1-16(2)26(34-23(40)13-12-18-8-5-4-6-9-18)29(44)32-17(3)28(43)33-21(14-24(41)42)22(39)15-38-36-27(35-37-38)19-10-7-11-20(30)25(19)31/h4-11,16-17,21,26H,12-15H2,1-3H3,(H,32,44)(H,33,43)(H,34,40)(H,41,42)/t17-,21?,26-/m0/s1.
What are the key properties of 5-[5-(2,3-dichlorophenyl)tetrazol-2-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxopentanoic acid?
5-[5-(2,3-dichlorophenyl)tetrazol-2-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxopentanoic acid has a molecular weight of 646.53 g/mol, XLogP of 2.45, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2,3-dichlorophenyl)tetrazol-2-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 22881332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).