methyl 3-[3-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]butyl]phenyl]benzoate

C38H44N6O6 — CID 161077020

IUPACmethyl 3-[3-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]butyl]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2cccc(CC(CC(=O)C3CCC(CNC(=O)OC(C)(C)C)CC3)C(=O)Nc3ccc(-c4nn[nH]n4)cc3)c2)c1
InChIInChI=1S/C38H44N6O6/c1-38(2,3)50-37(48)39-23-24-11-13-26(14-12-24)33(45)22-31(35(46)40-32-17-15-27(16-18-32)34-41-43-44-42-34)20-25-7-5-8-28(19-25)29-9-6-10-30(21-29)36(47)49-4/h5-10,15-19,21,24,26,31H,11-14,20,22-23H2,1-4H3,(H,39,48)(H,40,46)(H,41,42,43,44)
InChIKeyUFKIIAZJIMSMSS-UHFFFAOYSA-N
MW680.81 g/mol
LogP6.41
Rot. Bonds12

About methyl 3-[3-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]butyl]phenyl]benzoate

methyl 3-[3-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]butyl]phenyl]benzoate (PubChem CID 161077020) has the molecular formula C38H44N6O6 and a molecular weight of 680.81 g/mol. Its IUPAC name is methyl 3-[3-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]butyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]butyl]phenyl]benzoate
PubChem CID161077020
Molecular FormulaC38H44N6O6
Molecular Weight680.81 g/mol
Exact Mass680.33
IUPAC Namemethyl 3-[3-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]butyl]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2cccc(CC(CC(=O)C3CCC(CNC(=O)OC(C)(C)C)CC3)C(=O)Nc3ccc(-c4nn[nH]n4)cc3)c2)c1
InChIInChI=1S/C38H44N6O6/c1-38(2,3)50-37(48)39-23-24-11-13-26(14-12-24)33(45)22-31(35(46)40-32-17-15-27(16-18-32)34-41-43-44-42-34)20-25-7-5-8-28(19-25)29-9-6-10-30(21-29)36(47)49-4/h5-10,15-19,21,24,26,31H,11-14,20,22-23H2,1-4H3,(H,39,48)(H,40,46)(H,41,42,43,44)
InChIKeyUFKIIAZJIMSMSS-UHFFFAOYSA-N
XLogP6.41
TPSA165.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.81
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 3-[3-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]butyl]phenyl]benzoate 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

tert-butyl N-[[4-[(3R)-3-[[3-[3-(cyclopropylmethylsulfonyl)phenyl]phenyl]methyl]-4-oxo-4-[4-(2H-tetrazol-5-yl)anilino]butanoyl]cyclohexyl]methyl]carbamate
CID 159822825
tert-butyl N-[[4-[(3R)-3-[[3-[3-[2-(diethylamino)ethylcarbamoyl]phenyl]phenyl]methyl]-4-oxo-4-[4-(2H-tetrazol-5-yl)anilino]butanoyl]cyclohexyl]methyl]carbamate
CID 159404283
tert-butyl N-[[4-[(3R)-3-[[3-(4-amino-2-methylphenyl)phenyl]methyl]-4-oxo-4-[4-(2H-tetrazol-5-yl)anilino]butanoyl]cyclohexyl]methyl]carbamate
CID 153133576
tert-butyl N-[[4-[(3R)-3-[[3-(2-fluoro-5-propanoylphenyl)phenyl]methyl]-4-oxo-4-[4-(2H-tetrazol-5-yl)anilino]butanoyl]cyclohexyl]methyl]carbamate
CID 158550903
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
(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]-2-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]butanamide
CID 158304396
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
4-[3-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-methylbenzamide
CID 161278176
(2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[3-(2-fluoro-5-propanoylphenyl)phenyl]methyl]-4-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]butanamide
CID 158814904
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 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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]butyl]phenyl]benzoate?
The IUPAC name of methyl 3-[3-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]butyl]phenyl]benzoate (CID 161077020) is methyl 3-[3-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]butyl]phenyl]benzoate.
What is the SMILES notation for methyl 3-[3-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]butyl]phenyl]benzoate?
The canonical SMILES for methyl 3-[3-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]butyl]phenyl]benzoate is COC(=O)c1cccc(-c2cccc(CC(CC(=O)C3CCC(CNC(=O)OC(C)(C)C)CC3)C(=O)Nc3ccc(-c4nn[nH]n4)cc3)c2)c1.
What is the InChIKey of methyl 3-[3-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]butyl]phenyl]benzoate?
The InChIKey is UFKIIAZJIMSMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N6O6/c1-38(2,3)50-37(48)39-23-24-11-13-26(14-12-24)33(45)22-31(35(46)40-32-17-15-27(16-18-32)34-41-43-44-42-34)20-25-7-5-8-28(19-25)29-9-6-10-30(21-29)36(47)49-4/h5-10,15-19,21,24,26,31H,11-14,20,22-23H2,1-4H3,(H,39,48)(H,40,46)(H,41,42,43,44).
What are the key properties of methyl 3-[3-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]butyl]phenyl]benzoate?
methyl 3-[3-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]butyl]phenyl]benzoate has a molecular weight of 680.81 g/mol, XLogP of 6.41, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]butyl]phenyl]benzoate is sourced from PubChem (CID 161077020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).