[4-[[(2S)-3-[3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid

C40H50N8O8 — CID 122484095

IUPAC[4-[[(2S)-3-[3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
SMILESCOCCOCCOCCNC(=O)c1ccc(-c2cccc(C[C@H](NC(=O)C3CCC(CNC(=O)O)CC3)C(=O)Nc3ccc(-c4nn[nH]n4)cc3)c2)c(C)c1
InChIInChI=1S/C40H50N8O8/c1-26-22-32(37(49)41-16-17-55-20-21-56-19-18-54-2)12-15-34(26)31-5-3-4-28(23-31)24-35(44-38(50)30-8-6-27(7-9-30)25-42-40(52)53)39(51)43-33-13-10-29(11-14-33)36-45-47-48-46-36/h3-5,10-15,22-23,27,30,35,42H,6-9,16-21,24-25H2,1-2H3,(H,41,49)(H,43,51)(H,44,50)(H,52,53)(H,45,46,47,48)/t27?,30?,35-/m0/s1
InChIKeyFNGGOSKZTNFREU-WTFZUPDQSA-N
MW770.89 g/mol
LogP3.99
Rot. Bonds20

About [4-[[(2S)-3-[3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid

[4-[[(2S)-3-[3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid (PubChem CID 122484095) has the molecular formula C40H50N8O8 and a molecular weight of 770.89 g/mol. Its IUPAC name is [4-[[(2S)-3-[3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid.

Molecular Properties

Compound Name[4-[[(2S)-3-[3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
PubChem CID122484095
Molecular FormulaC40H50N8O8
Molecular Weight770.89 g/mol
Exact Mass770.38
IUPAC Name[4-[[(2S)-3-[3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
SMILESCOCCOCCOCCNC(=O)c1ccc(-c2cccc(C[C@H](NC(=O)C3CCC(CNC(=O)O)CC3)C(=O)Nc3ccc(-c4nn[nH]n4)cc3)c2)c(C)c1
InChIInChI=1S/C40H50N8O8/c1-26-22-32(37(49)41-16-17-55-20-21-56-19-18-54-2)12-15-34(26)31-5-3-4-28(23-31)24-35(44-38(50)30-8-6-27(7-9-30)25-42-40(52)53)39(51)43-33-13-10-29(11-14-33)36-45-47-48-46-36/h3-5,10-15,22-23,27,30,35,42H,6-9,16-21,24-25H2,1-2H3,(H,41,49)(H,43,51)(H,44,50)(H,52,53)(H,45,46,47,48)/t27?,30?,35-/m0/s1
InChIKeyFNGGOSKZTNFREU-WTFZUPDQSA-N
XLogP3.99
TPSA218.78 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.89
LogP ≤ 53.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[4-[[(2S)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
CID 122528094
[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-[[(2S)-3-[3-[3-[2-(diethylamino)ethylcarbamoyl]phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
CID 122483910
[4-[[(2S)-1-oxo-3-[3-[3-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
CID 122483968
4-[3-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-(3-azabicyclo[3.1.0]hexan-6-yl)-3-methylbenzamide;hydrochloride
CID 122484133
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
4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-[2-(diethylamino)ethyl]-3-methylbenzamide
CID 122528217
[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]methylcarbamic acid;2,2,2-trifluoroacetic acid
CID 122528236
[4-[[(2S)-3-[4-[2-methyl-5-[(2-oxopiperidin-4-yl)carbamoyl]phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
CID 122459801
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-[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
4-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-methyl-N-piperidin-4-ylbenzamide
CID 123367702

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-3-[3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid?
The IUPAC name of [4-[[(2S)-3-[3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid (CID 122484095) is [4-[[(2S)-3-[3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid.
What is the SMILES notation for [4-[[(2S)-3-[3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid?
The canonical SMILES for [4-[[(2S)-3-[3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid is COCCOCCOCCNC(=O)c1ccc(-c2cccc(C[C@H](NC(=O)C3CCC(CNC(=O)O)CC3)C(=O)Nc3ccc(-c4nn[nH]n4)cc3)c2)c(C)c1.
What is the InChIKey of [4-[[(2S)-3-[3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid?
The InChIKey is FNGGOSKZTNFREU-WTFZUPDQSA-N. The full InChI is InChI=1S/C40H50N8O8/c1-26-22-32(37(49)41-16-17-55-20-21-56-19-18-54-2)12-15-34(26)31-5-3-4-28(23-31)24-35(44-38(50)30-8-6-27(7-9-30)25-42-40(52)53)39(51)43-33-13-10-29(11-14-33)36-45-47-48-46-36/h3-5,10-15,22-23,27,30,35,42H,6-9,16-21,24-25H2,1-2H3,(H,41,49)(H,43,51)(H,44,50)(H,52,53)(H,45,46,47,48)/t27?,30?,35-/m0/s1.
What are the key properties of [4-[[(2S)-3-[3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid?
[4-[[(2S)-3-[3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid has a molecular weight of 770.89 g/mol, XLogP of 3.99, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-3-[3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid is sourced from PubChem (CID 122484095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).