[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

C33H34F3N7O6S — CID 122459171

IUPAC[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
SMILESCS(=O)(=O)c1ccc(-c2ccc(C[C@H](NC(=O)C3CCC(CNC(=O)O)CC3)C(=O)Nc3ccc(-c4nn[nH]n4)cc3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C33H34F3N7O6S/c1-50(48,49)25-14-15-26(27(17-25)33(34,35)36)21-6-2-19(3-7-21)16-28(39-30(44)23-8-4-20(5-9-23)18-37-32(46)47)31(45)38-24-12-10-22(11-13-24)29-40-42-43-41-29/h2-3,6-7,10-15,17,20,23,28,37H,4-5,8-9,16,18H2,1H3,(H,38,45)(H,39,44)(H,46,47)(H,40,41,42,43)/t20?,23?,28-/m0/s1
InChIKeyKIGXATUVKFHMFT-VKDLEMAVSA-N
MW713.74 g/mol
LogP4.70
Rot. Bonds11

About [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

[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 (PubChem CID 122459171) has the molecular formula C33H34F3N7O6S and a molecular weight of 713.74 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID122459171
Molecular FormulaC33H34F3N7O6S
Molecular Weight713.74 g/mol
Exact Mass713.22
IUPAC Name[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
SMILESCS(=O)(=O)c1ccc(-c2ccc(C[C@H](NC(=O)C3CCC(CNC(=O)O)CC3)C(=O)Nc3ccc(-c4nn[nH]n4)cc3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C33H34F3N7O6S/c1-50(48,49)25-14-15-26(27(17-25)33(34,35)36)21-6-2-19(3-7-21)16-28(39-30(44)23-8-4-20(5-9-23)18-37-32(46)47)31(45)38-24-12-10-22(11-13-24)29-40-42-43-41-29/h2-3,6-7,10-15,17,20,23,28,37H,4-5,8-9,16,18H2,1H3,(H,38,45)(H,39,44)(H,46,47)(H,40,41,42,43)/t20?,23?,28-/m0/s1
InChIKeyKIGXATUVKFHMFT-VKDLEMAVSA-N
XLogP4.70
TPSA196.13 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500713.74
LogP ≤ 54.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze [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 with MolForge

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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-[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-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
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-[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
[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-[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
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)-3-[4-[4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid
CID 131750065
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 2-methyl-4-[[3-methyl-4-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]phenyl]sulfonylamino]piperidine-1-carboxylate
CID 122459232
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-[[(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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CS(=O)(=O)c1ccc(-c2ccc(C[C@H](NC(=O)C3CCC(CNC(=O)O)CC3)C(=O)Nc3ccc(-c4nn[nH]n4)cc3)cc2)c(C(F)(F)F)c1.
What is the InChIKey of [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?
The InChIKey is KIGXATUVKFHMFT-VKDLEMAVSA-N. The full InChI is InChI=1S/C33H34F3N7O6S/c1-50(48,49)25-14-15-26(27(17-25)33(34,35)36)21-6-2-19(3-7-21)16-28(39-30(44)23-8-4-20(5-9-23)18-37-32(46)47)31(45)38-24-12-10-22(11-13-24)29-40-42-43-41-29/h2-3,6-7,10-15,17,20,23,28,37H,4-5,8-9,16,18H2,1H3,(H,38,45)(H,39,44)(H,46,47)(H,40,41,42,43)/t20?,23?,28-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 713.74 g/mol, XLogP of 4.70, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 122459171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).