(2S)-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-pyridin-4-ylthiophene-2-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid

C26H26Cl2N4O4S — CID 69431876

IUPAC(2S)-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-pyridin-4-ylthiophene-2-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid
SMILESCC1([C@H](NC(=O)c2sc(-c3ccncc3)cc2NC(=O)Nc2c(Cl)cccc2Cl)C(=O)O)CCCCC1
InChIInChI=1S/C26H26Cl2N4O4S/c1-26(10-3-2-4-11-26)22(24(34)35)32-23(33)21-18(14-19(37-21)15-8-12-29-13-9-15)30-25(36)31-20-16(27)6-5-7-17(20)28/h5-9,12-14,22H,2-4,10-11H2,1H3,(H,32,33)(H,34,35)(H2,30,31,36)/t22-/m1/s1
InChIKeyUVSXJVITMOLONY-JOCHJYFZSA-N
MW561.49 g/mol
LogP6.91
Rot. Bonds7

About (2S)-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-pyridin-4-ylthiophene-2-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid

(2S)-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-pyridin-4-ylthiophene-2-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid (PubChem CID 69431876) has the molecular formula C26H26Cl2N4O4S and a molecular weight of 561.49 g/mol. Its IUPAC name is (2S)-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-pyridin-4-ylthiophene-2-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-pyridin-4-ylthiophene-2-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid
PubChem CID69431876
Molecular FormulaC26H26Cl2N4O4S
Molecular Weight561.49 g/mol
Exact Mass560.11
IUPAC Name(2S)-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-pyridin-4-ylthiophene-2-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid
SMILESCC1([C@H](NC(=O)c2sc(-c3ccncc3)cc2NC(=O)Nc2c(Cl)cccc2Cl)C(=O)O)CCCCC1
InChIInChI=1S/C26H26Cl2N4O4S/c1-26(10-3-2-4-11-26)22(24(34)35)32-23(33)21-18(14-19(37-21)15-8-12-29-13-9-15)30-25(36)31-20-16(27)6-5-7-17(20)28/h5-9,12-14,22H,2-4,10-11H2,1H3,(H,32,33)(H,34,35)(H2,30,31,36)/t22-/m1/s1
InChIKeyUVSXJVITMOLONY-JOCHJYFZSA-N
XLogP6.91
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.49
LogP ≤ 56.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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-cyclohexyl-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carbonyl]amino]acetic acid
CID 11649926
(2S)-2-[[5-benzyl-2-[(2,6-dichlorophenyl)carbamoylamino]thiophene-3-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid
CID 69432448
2-[cyclohexyl-[3-[(2,6-dichlorophenyl)carbamoylamino]-5-pyridin-4-ylthiophene-2-carbonyl]amino]acetic acid
CID 69435943
methyl (2S)-2-cyclohexyl-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]acetate
CID 58994773
(2S)-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-phenylbenzoyl]amino]-2-(1-methylcyclohexyl)acetic acid
CID 69434491
3-[(2,6-dichlorophenyl)carbamoylamino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid
CID 57423656
(2S)-2-[[4-(4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-2-(1-methylcyclohexyl)acetic acid
CID 69436385
5-(3,4-dichlorophenyl)-3-(propan-2-ylcarbamoylamino)thiophene-2-carboxylic acid
CID 71739952
(2S)-2-cyclohexyl-2-[[3-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carbonyl]amino]propanoic acid
CID 57423524
methyl 3-[(2-oxospiro[3.3]heptane-6-carbonyl)amino]-5-pyridin-4-ylthiophene-2-carboxylate
CID 167965494
1-[(2,6-dichlorophenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid
CID 65499998

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-pyridin-4-ylthiophene-2-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid?
The IUPAC name of (2S)-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-pyridin-4-ylthiophene-2-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid (CID 69431876) is (2S)-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-pyridin-4-ylthiophene-2-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid.
What is the SMILES notation for (2S)-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-pyridin-4-ylthiophene-2-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid?
The canonical SMILES for (2S)-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-pyridin-4-ylthiophene-2-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid is CC1([C@H](NC(=O)c2sc(-c3ccncc3)cc2NC(=O)Nc2c(Cl)cccc2Cl)C(=O)O)CCCCC1.
What is the InChIKey of (2S)-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-pyridin-4-ylthiophene-2-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid?
The InChIKey is UVSXJVITMOLONY-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H26Cl2N4O4S/c1-26(10-3-2-4-11-26)22(24(34)35)32-23(33)21-18(14-19(37-21)15-8-12-29-13-9-15)30-25(36)31-20-16(27)6-5-7-17(20)28/h5-9,12-14,22H,2-4,10-11H2,1H3,(H,32,33)(H,34,35)(H2,30,31,36)/t22-/m1/s1.
What are the key properties of (2S)-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-pyridin-4-ylthiophene-2-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid?
(2S)-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-pyridin-4-ylthiophene-2-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid has a molecular weight of 561.49 g/mol, XLogP of 6.91, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-pyridin-4-ylthiophene-2-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid is sourced from PubChem (CID 69431876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).