ethyl 5-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-6-methylpyridine-2-carboxylate

C33H38N8O4 — CID 91667569

IUPACethyl 5-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-6-methylpyridine-2-carboxylate
SMILESCCOC(=O)c1ccc(-c2ccc(C[C@H](NC(=O)C3CCC(CN)CC3)C(=O)Nc3ccc(-c4nn[nH]n4)cc3)cc2)c(C)n1
InChIInChI=1S/C33H38N8O4/c1-3-45-33(44)28-17-16-27(20(2)35-28)23-8-4-21(5-9-23)18-29(37-31(42)25-10-6-22(19-34)7-11-25)32(43)36-26-14-12-24(13-15-26)30-38-40-41-39-30/h4-5,8-9,12-17,22,25,29H,3,6-7,10-11,18-19,34H2,1-2H3,(H,36,43)(H,37,42)(H,38,39,40,41)/t22?,25?,29-/m0/s1
InChIKeyMVYPPJBYNQHFFT-GOMOLQMOSA-N
MW610.72 g/mol
LogP3.84
Rot. Bonds11

About ethyl 5-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-6-methylpyridine-2-carboxylate

ethyl 5-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-6-methylpyridine-2-carboxylate (PubChem CID 91667569) has the molecular formula C33H38N8O4 and a molecular weight of 610.72 g/mol. Its IUPAC name is ethyl 5-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-6-methylpyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-6-methylpyridine-2-carboxylate
PubChem CID91667569
Molecular FormulaC33H38N8O4
Molecular Weight610.72 g/mol
Exact Mass610.30
IUPAC Nameethyl 5-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-6-methylpyridine-2-carboxylate
SMILESCCOC(=O)c1ccc(-c2ccc(C[C@H](NC(=O)C3CCC(CN)CC3)C(=O)Nc3ccc(-c4nn[nH]n4)cc3)cc2)c(C)n1
InChIInChI=1S/C33H38N8O4/c1-3-45-33(44)28-17-16-27(20(2)35-28)23-8-4-21(5-9-23)18-29(37-31(42)25-10-6-22(19-34)7-11-25)32(43)36-26-14-12-24(13-15-26)30-38-40-41-39-30/h4-5,8-9,12-17,22,25,29H,3,6-7,10-11,18-19,34H2,1-2H3,(H,36,43)(H,37,42)(H,38,39,40,41)/t22?,25?,29-/m0/s1
InChIKeyMVYPPJBYNQHFFT-GOMOLQMOSA-N
XLogP3.84
TPSA177.87 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.72
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze ethyl 5-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-6-methylpyridine-2-carboxylate with MolForge

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Related Compounds

tert-butyl N-[[4-[[(2S)-3-[4-[6-[2-(diethylamino)ethylcarbamoyl]-2-(trifluoromethyl)pyridin-3-yl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 117984595
5-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-[2-(diethylamino)ethyl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 117984664
methyl 2-fluoro-4-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoate
CID 117985158
ethyl 4'-[(2S)-2-{[(trans-4-{[(tert-butoxycarbonyl)amino]methyl}cyclohexyl)carbonyl]amino}-3-oxo-3-{[4-(2H-tetrazol-5-yl)phenyl]amino}propyl]-2-fluorobiphenyl-3-carboxylate
CID 117986814
ethyl 3-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-2-fluorobenzoate
CID 117986831
[4-[[5-[4-[(2S)-3-amino-2-[N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methylpyridine-2-carbonyl]amino]cyclohexyl] 2,2,2-trifluoroacetate
CID 122441565
5-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxylic acid
CID 122441656
tert-butyl N-[[4-[[(2S)-2-amino-3-[4-[6-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]-2-methyl-3-pyridinyl]phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid
CID 122441669
[(2R)-2-[[5-[4-[(2S)-3-amino-2-[N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methylpyridine-2-carbonyl]amino]propyl] 2,2,2-trifluoroacetate
CID 122441671
ethyl 6-methyl-5-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 122441746
tert-butyl N-[[4-[[3-[4-[6-[2-(diethylamino)ethylcarbamoyl]-2-(trifluoromethyl)-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 123151302
ethyl 3-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-2-fluorobenzoate
CID 123367213

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-6-methylpyridine-2-carboxylate?
The IUPAC name of ethyl 5-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-6-methylpyridine-2-carboxylate (CID 91667569) is ethyl 5-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-6-methylpyridine-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-6-methylpyridine-2-carboxylate?
The canonical SMILES for ethyl 5-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-6-methylpyridine-2-carboxylate is CCOC(=O)c1ccc(-c2ccc(C[C@H](NC(=O)C3CCC(CN)CC3)C(=O)Nc3ccc(-c4nn[nH]n4)cc3)cc2)c(C)n1.
What is the InChIKey of ethyl 5-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-6-methylpyridine-2-carboxylate?
The InChIKey is MVYPPJBYNQHFFT-GOMOLQMOSA-N. The full InChI is InChI=1S/C33H38N8O4/c1-3-45-33(44)28-17-16-27(20(2)35-28)23-8-4-21(5-9-23)18-29(37-31(42)25-10-6-22(19-34)7-11-25)32(43)36-26-14-12-24(13-15-26)30-38-40-41-39-30/h4-5,8-9,12-17,22,25,29H,3,6-7,10-11,18-19,34H2,1-2H3,(H,36,43)(H,37,42)(H,38,39,40,41)/t22?,25?,29-/m0/s1.
What are the key properties of ethyl 5-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-6-methylpyridine-2-carboxylate?
ethyl 5-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-6-methylpyridine-2-carboxylate has a molecular weight of 610.72 g/mol, XLogP of 3.84, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-6-methylpyridine-2-carboxylate is sourced from PubChem (CID 91667569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).