(2S)-2-cyclohexyl-2-[[3-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carbonyl]amino]propanoic acid

C29H28Cl2F3N3O6S — CID 57423524

IUPAC(2S)-2-cyclohexyl-2-[[3-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carbonyl]amino]propanoic acid
SMILESCOc1ccc(-c2cc(NC(=O)Nc3c(Cl)cc(OC(F)(F)F)cc3Cl)c(C(=O)N[C@](C)(C(=O)O)C3CCCCC3)s2)cc1
InChIInChI=1S/C29H28Cl2F3N3O6S/c1-28(26(39)40,16-6-4-3-5-7-16)37-25(38)24-21(14-22(44-24)15-8-10-17(42-2)11-9-15)35-27(41)36-23-19(30)12-18(13-20(23)31)43-29(32,33)34/h8-14,16H,3-7H2,1-2H3,(H,37,38)(H,39,40)(H2,35,36,41)/t28-/m0/s1
InChIKeySMNDYTUDCZCMNS-NDEPHWFRSA-N
MW674.53 g/mol
LogP8.43
Rot. Bonds9

About (2S)-2-cyclohexyl-2-[[3-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carbonyl]amino]propanoic acid

(2S)-2-cyclohexyl-2-[[3-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 57423524) has the molecular formula C29H28Cl2F3N3O6S and a molecular weight of 674.53 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-2-[[3-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-2-[[3-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carbonyl]amino]propanoic acid
PubChem CID57423524
Molecular FormulaC29H28Cl2F3N3O6S
Molecular Weight674.53 g/mol
Exact Mass673.10
IUPAC Name(2S)-2-cyclohexyl-2-[[3-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carbonyl]amino]propanoic acid
SMILESCOc1ccc(-c2cc(NC(=O)Nc3c(Cl)cc(OC(F)(F)F)cc3Cl)c(C(=O)N[C@](C)(C(=O)O)C3CCCCC3)s2)cc1
InChIInChI=1S/C29H28Cl2F3N3O6S/c1-28(26(39)40,16-6-4-3-5-7-16)37-25(38)24-21(14-22(44-24)15-8-10-17(42-2)11-9-15)35-27(41)36-23-19(30)12-18(13-20(23)31)43-29(32,33)34/h8-14,16H,3-7H2,1-2H3,(H,37,38)(H,39,40)(H2,35,36,41)/t28-/m0/s1
InChIKeySMNDYTUDCZCMNS-NDEPHWFRSA-N
XLogP8.43
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.53
LogP ≤ 58.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-cyclohexyl-2-[[3-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid
CID 57423655
(2S)-2-cyclohexyl-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carbonyl]amino]acetic acid
CID 11649926
3-[(2,6-dichlorophenyl)carbamoylamino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid
CID 57423656
(2S)-2-[[4-amino-2-(4-methoxyphenyl)-1,3-thiazole-5-carbonyl]amino]-2-cyclohexylpropanoic acid
CID 57462449
methyl (2S)-2-cyclohexyl-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]acetate
CID 58994773
3-[(4-methylbenzoyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid
CID 20775718
2-[cyclohexyl-[3-[(2,6-dichlorophenyl)carbamoylamino]-5-pyridin-4-ylthiophene-2-carbonyl]amino]acetic acid
CID 69435943
2-cyclopropyl-2-[(2,4,6-trichlorophenyl)carbamoylamino]propanoic acid
CID 61186056
(2S)-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-pyridin-4-ylthiophene-2-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid
CID 69431876
3-[(2,6-difluorobenzoyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid
CID 53495055
methyl 5-(4-methoxyphenyl)-3-(methylamino)thiophene-2-carboxylate
CID 142601231
3-[(5-bromofuran-2-carbonyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid
CID 53495057

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-2-[[3-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-cyclohexyl-2-[[3-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carbonyl]amino]propanoic acid (CID 57423524) is (2S)-2-cyclohexyl-2-[[3-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-cyclohexyl-2-[[3-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-cyclohexyl-2-[[3-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carbonyl]amino]propanoic acid is COc1ccc(-c2cc(NC(=O)Nc3c(Cl)cc(OC(F)(F)F)cc3Cl)c(C(=O)N[C@](C)(C(=O)O)C3CCCCC3)s2)cc1.
What is the InChIKey of (2S)-2-cyclohexyl-2-[[3-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carbonyl]amino]propanoic acid?
The InChIKey is SMNDYTUDCZCMNS-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H28Cl2F3N3O6S/c1-28(26(39)40,16-6-4-3-5-7-16)37-25(38)24-21(14-22(44-24)15-8-10-17(42-2)11-9-15)35-27(41)36-23-19(30)12-18(13-20(23)31)43-29(32,33)34/h8-14,16H,3-7H2,1-2H3,(H,37,38)(H,39,40)(H2,35,36,41)/t28-/m0/s1.
What are the key properties of (2S)-2-cyclohexyl-2-[[3-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carbonyl]amino]propanoic acid?
(2S)-2-cyclohexyl-2-[[3-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 674.53 g/mol, XLogP of 8.43, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-2-[[3-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 57423524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).