(2S)-2-cyclohexyl-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carbonyl]amino]acetic acid

C27H27Cl2N3O5S — CID 11649926

IUPAC(2S)-2-cyclohexyl-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carbonyl]amino]acetic acid
SMILESCOc1ccc(-c2cc(NC(=O)Nc3c(Cl)cccc3Cl)c(C(=O)N[C@H](C(=O)O)C3CCCCC3)s2)cc1
InChIInChI=1S/C27H27Cl2N3O5S/c1-37-17-12-10-15(11-13-17)21-14-20(30-27(36)32-23-18(28)8-5-9-19(23)29)24(38-21)25(33)31-22(26(34)35)16-6-3-2-4-7-16/h5,8-14,16,22H,2-4,6-7H2,1H3,(H,31,33)(H,34,35)(H2,30,32,36)/t22-/m0/s1
InChIKeyMGXCJXJUUJQRHZ-QFIPXVFZSA-N
MW576.50 g/mol
LogP7.14
Rot. Bonds8

About (2S)-2-cyclohexyl-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carbonyl]amino]acetic acid

(2S)-2-cyclohexyl-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carbonyl]amino]acetic acid (PubChem CID 11649926) has the molecular formula C27H27Cl2N3O5S and a molecular weight of 576.50 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carbonyl]amino]acetic acid
PubChem CID11649926
Molecular FormulaC27H27Cl2N3O5S
Molecular Weight576.50 g/mol
Exact Mass575.10
IUPAC Name(2S)-2-cyclohexyl-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carbonyl]amino]acetic acid
SMILESCOc1ccc(-c2cc(NC(=O)Nc3c(Cl)cccc3Cl)c(C(=O)N[C@H](C(=O)O)C3CCCCC3)s2)cc1
InChIInChI=1S/C27H27Cl2N3O5S/c1-37-17-12-10-15(11-13-17)21-14-20(30-27(36)32-23-18(28)8-5-9-19(23)29)24(38-21)25(33)31-22(26(34)35)16-6-3-2-4-7-16/h5,8-14,16,22H,2-4,6-7H2,1H3,(H,31,33)(H,34,35)(H2,30,32,36)/t22-/m0/s1
InChIKeyMGXCJXJUUJQRHZ-QFIPXVFZSA-N
XLogP7.14
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.50
LogP ≤ 57.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-cyclohexyl-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]acetate
CID 58994773
(2S)-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-pyridin-4-ylthiophene-2-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid
CID 69431876
(2S)-2-cyclohexyl-2-[[3-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carbonyl]amino]propanoic acid
CID 57423524
(2S)-2-[[5-chloro-2-[(2-chloro-6-methylphenyl)carbamoylamino]-4-methylbenzoyl]amino]-2-cyclohexylacetic acid
CID 143228991
methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-methylthiophene-3-carbonyl]amino]acetate
CID 58994821
(2S)-2-cyclohexyl-2-[[3-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid
CID 57462315
(2S)-2-[[3-[(2-chlorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid
CID 44560952
methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-(4-methoxyphenyl)benzoyl]amino]acetate
CID 91030745
3-[(2,6-dichlorophenyl)carbamoylamino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid
CID 57423656
3-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid
CID 57423655
(2S)-2-[[2-(4-chlorophenyl)-5-[(2,4,6-trichlorophenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-2-cyclohexylacetic acid
CID 58994817
(2S)-2-[[5-amino-2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]amino]-2-cyclohexylacetic acid
CID 69349381

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carbonyl]amino]acetic acid?
The IUPAC name of (2S)-2-cyclohexyl-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carbonyl]amino]acetic acid (CID 11649926) is (2S)-2-cyclohexyl-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carbonyl]amino]acetic acid.
What is the SMILES notation for (2S)-2-cyclohexyl-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carbonyl]amino]acetic acid?
The canonical SMILES for (2S)-2-cyclohexyl-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carbonyl]amino]acetic acid is COc1ccc(-c2cc(NC(=O)Nc3c(Cl)cccc3Cl)c(C(=O)N[C@H](C(=O)O)C3CCCCC3)s2)cc1.
What is the InChIKey of (2S)-2-cyclohexyl-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carbonyl]amino]acetic acid?
The InChIKey is MGXCJXJUUJQRHZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H27Cl2N3O5S/c1-37-17-12-10-15(11-13-17)21-14-20(30-27(36)32-23-18(28)8-5-9-19(23)29)24(38-21)25(33)31-22(26(34)35)16-6-3-2-4-7-16/h5,8-14,16,22H,2-4,6-7H2,1H3,(H,31,33)(H,34,35)(H2,30,32,36)/t22-/m0/s1.
What are the key properties of (2S)-2-cyclohexyl-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carbonyl]amino]acetic acid?
(2S)-2-cyclohexyl-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carbonyl]amino]acetic acid has a molecular weight of 576.50 g/mol, XLogP of 7.14, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 11649926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).