(2S)-2-[[5-benzyl-2-[(2,6-dichlorophenyl)carbamoylamino]thiophene-3-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid

C28H29Cl2N3O4S — CID 69432448

IUPAC(2S)-2-[[5-benzyl-2-[(2,6-dichlorophenyl)carbamoylamino]thiophene-3-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid
SMILESCC1([C@H](NC(=O)c2cc(Cc3ccccc3)sc2NC(=O)Nc2c(Cl)cccc2Cl)C(=O)O)CCCCC1
InChIInChI=1S/C28H29Cl2N3O4S/c1-28(13-6-3-7-14-28)23(26(35)36)32-24(34)19-16-18(15-17-9-4-2-5-10-17)38-25(19)33-27(37)31-22-20(29)11-8-12-21(22)30/h2,4-5,8-12,16,23H,3,6-7,13-15H2,1H3,(H,32,34)(H,35,36)(H2,31,33,37)/t23-/m1/s1
InChIKeyMCUOWGQTDUPRSA-HSZRJFAPSA-N
MW574.53 g/mol
LogP7.44
Rot. Bonds8

About (2S)-2-[[5-benzyl-2-[(2,6-dichlorophenyl)carbamoylamino]thiophene-3-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid

(2S)-2-[[5-benzyl-2-[(2,6-dichlorophenyl)carbamoylamino]thiophene-3-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid (PubChem CID 69432448) has the molecular formula C28H29Cl2N3O4S and a molecular weight of 574.53 g/mol. Its IUPAC name is (2S)-2-[[5-benzyl-2-[(2,6-dichlorophenyl)carbamoylamino]thiophene-3-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid.

Molecular Properties

Compound Name(2S)-2-[[5-benzyl-2-[(2,6-dichlorophenyl)carbamoylamino]thiophene-3-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid
PubChem CID69432448
Molecular FormulaC28H29Cl2N3O4S
Molecular Weight574.53 g/mol
Exact Mass573.13
IUPAC Name(2S)-2-[[5-benzyl-2-[(2,6-dichlorophenyl)carbamoylamino]thiophene-3-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid
SMILESCC1([C@H](NC(=O)c2cc(Cc3ccccc3)sc2NC(=O)Nc2c(Cl)cccc2Cl)C(=O)O)CCCCC1
InChIInChI=1S/C28H29Cl2N3O4S/c1-28(13-6-3-7-14-28)23(26(35)36)32-24(34)19-16-18(15-17-9-4-2-5-10-17)38-25(19)33-27(37)31-22-20(29)11-8-12-21(22)30/h2,4-5,8-12,16,23H,3,6-7,13-15H2,1H3,(H,32,34)(H,35,36)(H2,31,33,37)/t23-/m1/s1
InChIKeyMCUOWGQTDUPRSA-HSZRJFAPSA-N
XLogP7.44
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.53
LogP ≤ 57.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-(1-methylpyrazol-4-yl)thiophene-3-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid
CID 69433936
(2S)-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-pyridin-4-ylthiophene-2-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid
CID 69431876
(2S)-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-phenylbenzoyl]amino]-2-(1-methylcyclohexyl)acetic acid
CID 69434491
methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-methylthiophene-3-carbonyl]amino]acetate
CID 58994821
2-[(2,6-dichlorophenyl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylic acid
CID 57423495
cyclohexyl 2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-phenylthiophene-3-carbonyl]amino]acetate
CID 69452843
ethyl 5-benzyl-2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]thiophene-3-carboxylate
CID 46094994
2-[(2,6-dichlorophenyl)carbamoylamino]-5-phenylthiophene-3-carboxylic acid
CID 57423489
(2S)-2-[[3-[[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]acetyl]amino]naphthalene-2-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid
CID 69434616
methyl 5-benzyl-2-[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]thiophene-3-carboxylate
CID 2167894
[cyclohexyl-[2-[(2,6-dichlorophenyl)carbamoylamino]-5-propan-2-ylthiophene-3-carbonyl]amino] acetate
CID 87832846
methyl 5-benzyl-2-[(2,2,2-trichloroacetyl)carbamoylamino]thiophene-3-carboxylate
CID 67077772

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-benzyl-2-[(2,6-dichlorophenyl)carbamoylamino]thiophene-3-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid?
The IUPAC name of (2S)-2-[[5-benzyl-2-[(2,6-dichlorophenyl)carbamoylamino]thiophene-3-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid (CID 69432448) is (2S)-2-[[5-benzyl-2-[(2,6-dichlorophenyl)carbamoylamino]thiophene-3-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid.
What is the SMILES notation for (2S)-2-[[5-benzyl-2-[(2,6-dichlorophenyl)carbamoylamino]thiophene-3-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid?
The canonical SMILES for (2S)-2-[[5-benzyl-2-[(2,6-dichlorophenyl)carbamoylamino]thiophene-3-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid is CC1([C@H](NC(=O)c2cc(Cc3ccccc3)sc2NC(=O)Nc2c(Cl)cccc2Cl)C(=O)O)CCCCC1.
What is the InChIKey of (2S)-2-[[5-benzyl-2-[(2,6-dichlorophenyl)carbamoylamino]thiophene-3-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid?
The InChIKey is MCUOWGQTDUPRSA-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H29Cl2N3O4S/c1-28(13-6-3-7-14-28)23(26(35)36)32-24(34)19-16-18(15-17-9-4-2-5-10-17)38-25(19)33-27(37)31-22-20(29)11-8-12-21(22)30/h2,4-5,8-12,16,23H,3,6-7,13-15H2,1H3,(H,32,34)(H,35,36)(H2,31,33,37)/t23-/m1/s1.
What are the key properties of (2S)-2-[[5-benzyl-2-[(2,6-dichlorophenyl)carbamoylamino]thiophene-3-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid?
(2S)-2-[[5-benzyl-2-[(2,6-dichlorophenyl)carbamoylamino]thiophene-3-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid has a molecular weight of 574.53 g/mol, XLogP of 7.44, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-benzyl-2-[(2,6-dichlorophenyl)carbamoylamino]thiophene-3-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid is sourced from PubChem (CID 69432448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).