[4-[[(2S)-3-[4-[5-(dimethylamino)-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;formic acid

C35H42N8O6 — CID 122459799

IUPAC[4-[[(2S)-3-[4-[5-(dimethylamino)-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;formic acid
SMILESCc1ccc(N(C)C)cc1-c1ccc(C[C@H](NC(=O)C2CCC(CNC(=O)O)CC2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)cc1.O=CO
InChIInChI=1S/C34H40N8O4.CH2O2/c1-21-4-17-28(42(2)3)19-29(21)24-9-5-22(6-10-24)18-30(37-32(43)26-11-7-23(8-12-26)20-35-34(45)46)33(44)36-27-15-13-25(14-16-27)31-38-40-41-39-31;2-1-3/h4-6,9-10,13-17,19,23,26,30,35H,7-8,11-12,18,20H2,1-3H3,(H,36,44)(H,37,43)(H,45,46)(H,38,39,40,41);1H,(H,2,3)/t23?,26?,30-;/m0./s1
InChIKeyYJGRHDJXVCBJLY-JBQHGYKOSA-N
MW670.77 g/mol
LogP4.35
Rot. Bonds11

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

[4-[[(2S)-3-[4-[5-(dimethylamino)-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;formic acid (PubChem CID 122459799) has the molecular formula C35H42N8O6 and a molecular weight of 670.77 g/mol. Its IUPAC name is [4-[[(2S)-3-[4-[5-(dimethylamino)-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;formic acid.

Molecular Properties

Compound Name[4-[[(2S)-3-[4-[5-(dimethylamino)-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;formic acid
PubChem CID122459799
Molecular FormulaC35H42N8O6
Molecular Weight670.77 g/mol
Exact Mass670.32
IUPAC Name[4-[[(2S)-3-[4-[5-(dimethylamino)-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;formic acid
SMILESCc1ccc(N(C)C)cc1-c1ccc(C[C@H](NC(=O)C2CCC(CNC(=O)O)CC2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)cc1.O=CO
InChIInChI=1S/C34H40N8O4.CH2O2/c1-21-4-17-28(42(2)3)19-29(21)24-9-5-22(6-10-24)18-30(37-32(43)26-11-7-23(8-12-26)20-35-34(45)46)33(44)36-27-15-13-25(14-16-27)31-38-40-41-39-31;2-1-3/h4-6,9-10,13-17,19,23,26,30,35H,7-8,11-12,18,20H2,1-3H3,(H,36,44)(H,37,43)(H,45,46)(H,38,39,40,41);1H,(H,2,3)/t23?,26?,30-;/m0./s1
InChIKeyYJGRHDJXVCBJLY-JBQHGYKOSA-N
XLogP4.35
TPSA202.53 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.77
LogP ≤ 54.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-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
[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-[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
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-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
CID 122459171
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
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
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
[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-(aminomethyl)-N-[(2S)-3-[4-[2-methyl-5-(piperazine-1-carbonyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride
CID 122459794
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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-3-[4-[5-(dimethylamino)-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;formic acid?
The IUPAC name of [4-[[(2S)-3-[4-[5-(dimethylamino)-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;formic acid (CID 122459799) is [4-[[(2S)-3-[4-[5-(dimethylamino)-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;formic acid.
What is the SMILES notation for [4-[[(2S)-3-[4-[5-(dimethylamino)-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;formic acid?
The canonical SMILES for [4-[[(2S)-3-[4-[5-(dimethylamino)-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;formic acid is Cc1ccc(N(C)C)cc1-c1ccc(C[C@H](NC(=O)C2CCC(CNC(=O)O)CC2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)cc1.O=CO.
What is the InChIKey of [4-[[(2S)-3-[4-[5-(dimethylamino)-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;formic acid?
The InChIKey is YJGRHDJXVCBJLY-JBQHGYKOSA-N. The full InChI is InChI=1S/C34H40N8O4.CH2O2/c1-21-4-17-28(42(2)3)19-29(21)24-9-5-22(6-10-24)18-30(37-32(43)26-11-7-23(8-12-26)20-35-34(45)46)33(44)36-27-15-13-25(14-16-27)31-38-40-41-39-31;2-1-3/h4-6,9-10,13-17,19,23,26,30,35H,7-8,11-12,18,20H2,1-3H3,(H,36,44)(H,37,43)(H,45,46)(H,38,39,40,41);1H,(H,2,3)/t23?,26?,30-;/m0./s1.
What are the key properties of [4-[[(2S)-3-[4-[5-(dimethylamino)-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;formic acid?
[4-[[(2S)-3-[4-[5-(dimethylamino)-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;formic acid has a molecular weight of 670.77 g/mol, XLogP of 4.35, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-3-[4-[5-(dimethylamino)-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;formic acid is sourced from PubChem (CID 122459799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).