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

C27H26Cl2FN3O4S — CID 58994869

IUPAC(2S)-2-cyclohexyl-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluoro-2-methylphenyl)thiophene-3-carbonyl]amino]acetic acid
SMILESCc1cc(F)ccc1-c1cc(C(=O)N[C@H](C(=O)O)C2CCCCC2)c(NC(=O)Nc2c(Cl)cccc2Cl)s1
InChIInChI=1S/C27H26Cl2FN3O4S/c1-14-12-16(30)10-11-17(14)21-13-18(24(34)31-22(26(35)36)15-6-3-2-4-7-15)25(38-21)33-27(37)32-23-19(28)8-5-9-20(23)29/h5,8-13,15,22H,2-4,6-7H2,1H3,(H,31,34)(H,35,36)(H2,32,33,37)/t22-/m0/s1
InChIKeyIZEHOEVZNGGXPT-QFIPXVFZSA-N
MW578.49 g/mol
LogP7.58
Rot. Bonds7

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

(2S)-2-cyclohexyl-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluoro-2-methylphenyl)thiophene-3-carbonyl]amino]acetic acid (PubChem CID 58994869) has the molecular formula C27H26Cl2FN3O4S and a molecular weight of 578.49 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluoro-2-methylphenyl)thiophene-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluoro-2-methylphenyl)thiophene-3-carbonyl]amino]acetic acid
PubChem CID58994869
Molecular FormulaC27H26Cl2FN3O4S
Molecular Weight578.49 g/mol
Exact Mass577.10
IUPAC Name(2S)-2-cyclohexyl-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluoro-2-methylphenyl)thiophene-3-carbonyl]amino]acetic acid
SMILESCc1cc(F)ccc1-c1cc(C(=O)N[C@H](C(=O)O)C2CCCCC2)c(NC(=O)Nc2c(Cl)cccc2Cl)s1
InChIInChI=1S/C27H26Cl2FN3O4S/c1-14-12-16(30)10-11-17(14)21-13-18(24(34)31-22(26(35)36)15-6-3-2-4-7-15)25(38-21)33-27(37)32-23-19(28)8-5-9-20(23)29/h5,8-13,15,22H,2-4,6-7H2,1H3,(H,31,34)(H,35,36)(H2,32,33,37)/t22-/m0/s1
InChIKeyIZEHOEVZNGGXPT-QFIPXVFZSA-N
XLogP7.58
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 ≤ 57.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluoro-2-methylphenyl)thiophene-3-carbonyl]amino]acetic acid?
The IUPAC name of (2S)-2-cyclohexyl-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluoro-2-methylphenyl)thiophene-3-carbonyl]amino]acetic acid (CID 58994869) is (2S)-2-cyclohexyl-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluoro-2-methylphenyl)thiophene-3-carbonyl]amino]acetic acid.
What is the SMILES notation for (2S)-2-cyclohexyl-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluoro-2-methylphenyl)thiophene-3-carbonyl]amino]acetic acid?
The canonical SMILES for (2S)-2-cyclohexyl-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluoro-2-methylphenyl)thiophene-3-carbonyl]amino]acetic acid is Cc1cc(F)ccc1-c1cc(C(=O)N[C@H](C(=O)O)C2CCCCC2)c(NC(=O)Nc2c(Cl)cccc2Cl)s1.
What is the InChIKey of (2S)-2-cyclohexyl-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluoro-2-methylphenyl)thiophene-3-carbonyl]amino]acetic acid?
The InChIKey is IZEHOEVZNGGXPT-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H26Cl2FN3O4S/c1-14-12-16(30)10-11-17(14)21-13-18(24(34)31-22(26(35)36)15-6-3-2-4-7-15)25(38-21)33-27(37)32-23-19(28)8-5-9-20(23)29/h5,8-13,15,22H,2-4,6-7H2,1H3,(H,31,34)(H,35,36)(H2,32,33,37)/t22-/m0/s1.
What are the key properties of (2S)-2-cyclohexyl-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluoro-2-methylphenyl)thiophene-3-carbonyl]amino]acetic acid?
(2S)-2-cyclohexyl-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluoro-2-methylphenyl)thiophene-3-carbonyl]amino]acetic acid has a molecular weight of 578.49 g/mol, XLogP of 7.58, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluoro-2-methylphenyl)thiophene-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 58994869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).