3-methoxy-4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid

C37H43N7O7 — CID 123837744

IUPAC3-methoxy-4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1-c1ccc(CC(NC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)cc1
InChIInChI=1S/C37H43N7O7/c1-37(2,3)51-36(49)38-21-23-7-11-26(12-8-23)33(45)40-30(34(46)39-28-16-13-25(14-17-28)32-41-43-44-42-32)19-22-5-9-24(10-6-22)29-18-15-27(35(47)48)20-31(29)50-4/h5-6,9-10,13-18,20,23,26,30H,7-8,11-12,19,21H2,1-4H3,(H,38,49)(H,39,46)(H,40,45)(H,47,48)(H,41,42,43,44)
InChIKeySXQJFPHXGUQJSY-UHFFFAOYSA-N
MW697.79 g/mol
LogP5.24
Rot. Bonds12

About 3-methoxy-4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid

3-methoxy-4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid (PubChem CID 123837744) has the molecular formula C37H43N7O7 and a molecular weight of 697.79 g/mol. Its IUPAC name is 3-methoxy-4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid
PubChem CID123837744
Molecular FormulaC37H43N7O7
Molecular Weight697.79 g/mol
Exact Mass697.32
IUPAC Name3-methoxy-4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1-c1ccc(CC(NC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)cc1
InChIInChI=1S/C37H43N7O7/c1-37(2,3)51-36(49)38-21-23-7-11-26(12-8-23)33(45)40-30(34(46)39-28-16-13-25(14-17-28)32-41-43-44-42-32)19-22-5-9-24(10-6-22)29-18-15-27(35(47)48)20-31(29)50-4/h5-6,9-10,13-18,20,23,26,30H,7-8,11-12,19,21H2,1-4H3,(H,38,49)(H,39,46)(H,40,45)(H,47,48)(H,41,42,43,44)
InChIKeySXQJFPHXGUQJSY-UHFFFAOYSA-N
XLogP5.24
TPSA197.52 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.79
LogP ≤ 55.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 3-methoxy-4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid with MolForge

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Related Compounds

4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid
CID 123232054
tert-butyl N-[[4-[[3-[4-(6-methoxy-2-methyl-3-pyridinyl)phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 123486874
4-[2-fluoro-4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-methylbenzoic acid
CID 122528249
3-[2-methyl-5-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid
CID 122484244
[4-[[(2S)-3-[4-[2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
CID 122528457
4-[[3-chloro-4-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoyl]amino]piperidine-1-carboxylic acid
CID 122528100
tert-butyl N-[[4-[[3-[4-[5-[(4-hydroxycyclohexyl)carbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 123527034
tert-butyl 3-[[4-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoyl]amino]pyrrolidine-1-carboxylate
CID 122552230
tert-butyl N-[[4-[[(2S)-3-[4-[4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid
CID 131750065
tert-butyl N-[[4-[[1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 123310507
tert-butyl 4-[[2-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoyl]amino]piperidine-1-carboxylate
CID 123496188
tert-butyl 4-[[2-fluoro-3-methoxy-4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoyl]amino]piperidine-1-carboxylate
CID 123610404

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid?
The IUPAC name of 3-methoxy-4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid (CID 123837744) is 3-methoxy-4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid.
What is the SMILES notation for 3-methoxy-4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid?
The canonical SMILES for 3-methoxy-4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid is COc1cc(C(=O)O)ccc1-c1ccc(CC(NC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)cc1.
What is the InChIKey of 3-methoxy-4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid?
The InChIKey is SXQJFPHXGUQJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N7O7/c1-37(2,3)51-36(49)38-21-23-7-11-26(12-8-23)33(45)40-30(34(46)39-28-16-13-25(14-17-28)32-41-43-44-42-32)19-22-5-9-24(10-6-22)29-18-15-27(35(47)48)20-31(29)50-4/h5-6,9-10,13-18,20,23,26,30H,7-8,11-12,19,21H2,1-4H3,(H,38,49)(H,39,46)(H,40,45)(H,47,48)(H,41,42,43,44).
What are the key properties of 3-methoxy-4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid?
3-methoxy-4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid has a molecular weight of 697.79 g/mol, XLogP of 5.24, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid is sourced from PubChem (CID 123837744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).