4-[[(2S)-2-[[(E)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]prop-2-enoyl]amino]-4-methoxy-4-oxobutanoyl]amino]benzoic acid

C22H19ClN6O6 — CID 68720793

IUPAC4-[[(2S)-2-[[(E)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]prop-2-enoyl]amino]-4-methoxy-4-oxobutanoyl]amino]benzoic acid
SMILESCOC(=O)C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-c1nn[nH]n1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H19ClN6O6/c1-35-19(31)11-17(21(32)24-15-6-2-12(3-7-15)22(33)34)25-18(30)9-4-13-10-14(23)5-8-16(13)20-26-28-29-27-20/h2-10,17H,11H2,1H3,(H,24,32)(H,25,30)(H,33,34)(H,26,27,28,29)/b9-4+/t17-/m0/s1
InChIKeyMCPRSLBTPVHTMF-QVNOTHCHSA-N
MW498.88 g/mol
LogP1.92
Rot. Bonds9

About 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]prop-2-enoyl]amino]-4-methoxy-4-oxobutanoyl]amino]benzoic acid

4-[[(2S)-2-[[(E)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]prop-2-enoyl]amino]-4-methoxy-4-oxobutanoyl]amino]benzoic acid (PubChem CID 68720793) has the molecular formula C22H19ClN6O6 and a molecular weight of 498.88 g/mol. Its IUPAC name is 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]prop-2-enoyl]amino]-4-methoxy-4-oxobutanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-[[(E)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]prop-2-enoyl]amino]-4-methoxy-4-oxobutanoyl]amino]benzoic acid
PubChem CID68720793
Molecular FormulaC22H19ClN6O6
Molecular Weight498.88 g/mol
Exact Mass498.11
IUPAC Name4-[[(2S)-2-[[(E)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]prop-2-enoyl]amino]-4-methoxy-4-oxobutanoyl]amino]benzoic acid
SMILESCOC(=O)C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-c1nn[nH]n1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H19ClN6O6/c1-35-19(31)11-17(21(32)24-15-6-2-12(3-7-15)22(33)34)25-18(30)9-4-13-10-14(23)5-8-16(13)20-26-28-29-27-20/h2-10,17H,11H2,1H3,(H,24,32)(H,25,30)(H,33,34)(H,26,27,28,29)/b9-4+/t17-/m0/s1
InChIKeyMCPRSLBTPVHTMF-QVNOTHCHSA-N
XLogP1.92
TPSA176.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.88
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[(2S)-3-carboxy-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]amino]benzoic acid
CID 59402175
(2R)-3-[[(E)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]prop-2-enoyl]amino]-2-phenyl-N-(4-sulfamoylphenyl)propanamide
CID 68720888
ethyl (E)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]prop-2-enoate
CID 68805168
4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoic acid
CID 25166809
4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]benzoic acid
CID 45426606
3-[3-(4-carboxyanilino)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]benzoic acid
CID 68737529
4-[[(2S)-4-(4-benzylpiperazin-1-yl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-oxobutanoyl]amino]benzoic acid
CID 166636491
4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-(4-methylpiperazin-1-yl)-5-oxopentanoyl]amino]benzoic acid
CID 166634137
4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-oxidopyridin-1-ium-4-yl)propanoyl]amino]benzoic acid
CID 59402161
4-[[(2S)-3-(1-acetylpyrrolidin-3-yl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]amino]benzoic acid
CID 59402213
2-(2H-tetrazol-5-yl)ethyl N-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamate
CID 59402009
4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-[3-(2-ethoxyethoxy)pyrrolidin-1-yl]-4-oxobutanoyl]amino]benzoic acid
CID 59401972

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]prop-2-enoyl]amino]-4-methoxy-4-oxobutanoyl]amino]benzoic acid?
The IUPAC name of 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]prop-2-enoyl]amino]-4-methoxy-4-oxobutanoyl]amino]benzoic acid (CID 68720793) is 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]prop-2-enoyl]amino]-4-methoxy-4-oxobutanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]prop-2-enoyl]amino]-4-methoxy-4-oxobutanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]prop-2-enoyl]amino]-4-methoxy-4-oxobutanoyl]amino]benzoic acid is COC(=O)C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-c1nn[nH]n1)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]prop-2-enoyl]amino]-4-methoxy-4-oxobutanoyl]amino]benzoic acid?
The InChIKey is MCPRSLBTPVHTMF-QVNOTHCHSA-N. The full InChI is InChI=1S/C22H19ClN6O6/c1-35-19(31)11-17(21(32)24-15-6-2-12(3-7-15)22(33)34)25-18(30)9-4-13-10-14(23)5-8-16(13)20-26-28-29-27-20/h2-10,17H,11H2,1H3,(H,24,32)(H,25,30)(H,33,34)(H,26,27,28,29)/b9-4+/t17-/m0/s1.
What are the key properties of 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]prop-2-enoyl]amino]-4-methoxy-4-oxobutanoyl]amino]benzoic acid?
4-[[(2S)-2-[[(E)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]prop-2-enoyl]amino]-4-methoxy-4-oxobutanoyl]amino]benzoic acid has a molecular weight of 498.88 g/mol, XLogP of 1.92, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]prop-2-enoyl]amino]-4-methoxy-4-oxobutanoyl]amino]benzoic acid is sourced from PubChem (CID 68720793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).