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

C36H41N7O6 — CID 123232054

IUPAC4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCC1CCC(C(=O)NC(Cc2ccc(-c3ccc(C(=O)O)cc3)cc2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)CC1
InChIInChI=1S/C36H41N7O6/c1-36(2,3)49-35(48)37-21-23-6-10-27(11-7-23)32(44)39-30(33(45)38-29-18-16-26(17-19-29)31-40-42-43-41-31)20-22-4-8-24(9-5-22)25-12-14-28(15-13-25)34(46)47/h4-5,8-9,12-19,23,27,30H,6-7,10-11,20-21H2,1-3H3,(H,37,48)(H,38,45)(H,39,44)(H,46,47)(H,40,41,42,43)
InChIKeyKBIBOPWERQEXKK-UHFFFAOYSA-N
MW667.77 g/mol
LogP5.23
Rot. Bonds11

About 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

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 123232054) has the molecular formula C36H41N7O6 and a molecular weight of 667.77 g/mol. Its IUPAC name is 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 Name4-[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 CID123232054
Molecular FormulaC36H41N7O6
Molecular Weight667.77 g/mol
Exact Mass667.31
IUPAC Name4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCC1CCC(C(=O)NC(Cc2ccc(-c3ccc(C(=O)O)cc3)cc2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)CC1
InChIInChI=1S/C36H41N7O6/c1-36(2,3)49-35(48)37-21-23-6-10-27(11-7-23)32(44)39-30(33(45)38-29-18-16-26(17-19-29)31-40-42-43-41-31)20-22-4-8-24(9-5-22)25-12-14-28(15-13-25)34(46)47/h4-5,8-9,12-19,23,27,30H,6-7,10-11,20-21H2,1-3H3,(H,37,48)(H,38,45)(H,39,44)(H,46,47)(H,40,41,42,43)
InChIKeyKBIBOPWERQEXKK-UHFFFAOYSA-N
XLogP5.23
TPSA188.29 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.77
LogP ≤ 55.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 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

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
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-[[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
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
tert-butyl N-[[4-[[1-oxo-3-[4-[4-(3-oxomorpholin-4-yl)phenyl]phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 123339344
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
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
tert-butyl N-[[4-[[(2S)-1-oxo-3-[4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 122579630
[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
tert-butyl N-[[4-[[(2S)-3-[4-[5-(4-methylpiperazin-1-yl)sulfonyl-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 122577703
4-[[2-fluoro-5-[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 122459841
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

Frequently Asked Questions

What is the IUPAC name of 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 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) is 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 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 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 CC(C)(C)OC(=O)NCC1CCC(C(=O)NC(Cc2ccc(-c3ccc(C(=O)O)cc3)cc2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)CC1.
What is the InChIKey of 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 KBIBOPWERQEXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N7O6/c1-36(2,3)49-35(48)37-21-23-6-10-27(11-7-23)32(44)39-30(33(45)38-29-18-16-26(17-19-29)31-40-42-43-41-31)20-22-4-8-24(9-5-22)25-12-14-28(15-13-25)34(46)47/h4-5,8-9,12-19,23,27,30H,6-7,10-11,20-21H2,1-3H3,(H,37,48)(H,38,45)(H,39,44)(H,46,47)(H,40,41,42,43).
What are the key properties of 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?
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 667.77 g/mol, XLogP of 5.23, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 123232054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).