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

C27H26Cl2FN3O4S — CID 69432500

IUPAC(2S)-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid
SMILESCC1([C@H](NC(=O)c2sc(-c3ccc(F)cc3)cc2NC(=O)Nc2c(Cl)cccc2Cl)C(=O)O)CCCCC1
InChIInChI=1S/C27H26Cl2FN3O4S/c1-27(12-3-2-4-13-27)23(25(35)36)33-24(34)22-19(14-20(38-22)15-8-10-16(30)11-9-15)31-26(37)32-21-17(28)6-5-7-18(21)29/h5-11,14,23H,2-4,12-13H2,1H3,(H,33,34)(H,35,36)(H2,31,32,37)/t23-/m1/s1
InChIKeyWYYBNCNPJPLQHT-HSZRJFAPSA-N
MW578.49 g/mol
LogP7.66
Rot. Bonds7

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

(2S)-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid (PubChem CID 69432500) has the molecular formula C27H26Cl2FN3O4S and a molecular weight of 578.49 g/mol. Its IUPAC name is (2S)-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid
PubChem CID69432500
Molecular FormulaC27H26Cl2FN3O4S
Molecular Weight578.49 g/mol
Exact Mass577.10
IUPAC Name(2S)-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid
SMILESCC1([C@H](NC(=O)c2sc(-c3ccc(F)cc3)cc2NC(=O)Nc2c(Cl)cccc2Cl)C(=O)O)CCCCC1
InChIInChI=1S/C27H26Cl2FN3O4S/c1-27(12-3-2-4-13-27)23(25(35)36)33-24(34)22-19(14-20(38-22)15-8-10-16(30)11-9-15)31-26(37)32-21-17(28)6-5-7-18(21)29/h5-11,14,23H,2-4,12-13H2,1H3,(H,33,34)(H,35,36)(H2,31,32,37)/t23-/m1/s1
InChIKeyWYYBNCNPJPLQHT-HSZRJFAPSA-N
XLogP7.66
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.49
LogP ≤ 57.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid?
The IUPAC name of (2S)-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid (CID 69432500) is (2S)-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid.
What is the SMILES notation for (2S)-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid?
The canonical SMILES for (2S)-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid is CC1([C@H](NC(=O)c2sc(-c3ccc(F)cc3)cc2NC(=O)Nc2c(Cl)cccc2Cl)C(=O)O)CCCCC1.
What is the InChIKey of (2S)-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid?
The InChIKey is WYYBNCNPJPLQHT-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H26Cl2FN3O4S/c1-27(12-3-2-4-13-27)23(25(35)36)33-24(34)22-19(14-20(38-22)15-8-10-16(30)11-9-15)31-26(37)32-21-17(28)6-5-7-18(21)29/h5-11,14,23H,2-4,12-13H2,1H3,(H,33,34)(H,35,36)(H2,31,32,37)/t23-/m1/s1.
What are the key properties of (2S)-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid?
(2S)-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid has a molecular weight of 578.49 g/mol, XLogP of 7.66, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid is sourced from PubChem (CID 69432500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).