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

C28H28Cl2FN3O4S — CID 69434918

IUPAC(2S)-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluoro-2-methylphenyl)thiophene-3-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid
SMILESCc1cc(F)ccc1-c1cc(C(=O)N[C@H](C(=O)O)C2(C)CCCCC2)c(NC(=O)Nc2c(Cl)cccc2Cl)s1
InChIInChI=1S/C28H28Cl2FN3O4S/c1-15-13-16(31)9-10-17(15)21-14-18(24(35)33-23(26(36)37)28(2)11-4-3-5-12-28)25(39-21)34-27(38)32-22-19(29)7-6-8-20(22)30/h6-10,13-14,23H,3-5,11-12H2,1-2H3,(H,33,35)(H,36,37)(H2,32,34,38)/t23-/m1/s1
InChIKeyYXJJXVRIEYFJEM-HSZRJFAPSA-N
MW592.52 g/mol
LogP7.97
Rot. Bonds7

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

(2S)-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluoro-2-methylphenyl)thiophene-3-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid (PubChem CID 69434918) has the molecular formula C28H28Cl2FN3O4S and a molecular weight of 592.52 g/mol. Its IUPAC name is (2S)-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluoro-2-methylphenyl)thiophene-3-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluoro-2-methylphenyl)thiophene-3-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid
PubChem CID69434918
Molecular FormulaC28H28Cl2FN3O4S
Molecular Weight592.52 g/mol
Exact Mass591.12
IUPAC Name(2S)-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluoro-2-methylphenyl)thiophene-3-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid
SMILESCc1cc(F)ccc1-c1cc(C(=O)N[C@H](C(=O)O)C2(C)CCCCC2)c(NC(=O)Nc2c(Cl)cccc2Cl)s1
InChIInChI=1S/C28H28Cl2FN3O4S/c1-15-13-16(31)9-10-17(15)21-14-18(24(35)33-23(26(36)37)28(2)11-4-3-5-12-28)25(39-21)34-27(38)32-22-19(29)7-6-8-20(22)30/h6-10,13-14,23H,3-5,11-12H2,1-2H3,(H,33,35)(H,36,37)(H2,32,34,38)/t23-/m1/s1
InChIKeyYXJJXVRIEYFJEM-HSZRJFAPSA-N
XLogP7.97
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.52
LogP ≤ 57.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluoro-2-methylphenyl)thiophene-3-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid?
The IUPAC name of (2S)-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluoro-2-methylphenyl)thiophene-3-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid (CID 69434918) is (2S)-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluoro-2-methylphenyl)thiophene-3-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid.
What is the SMILES notation for (2S)-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluoro-2-methylphenyl)thiophene-3-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid?
The canonical SMILES for (2S)-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluoro-2-methylphenyl)thiophene-3-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid is Cc1cc(F)ccc1-c1cc(C(=O)N[C@H](C(=O)O)C2(C)CCCCC2)c(NC(=O)Nc2c(Cl)cccc2Cl)s1.
What is the InChIKey of (2S)-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluoro-2-methylphenyl)thiophene-3-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid?
The InChIKey is YXJJXVRIEYFJEM-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H28Cl2FN3O4S/c1-15-13-16(31)9-10-17(15)21-14-18(24(35)33-23(26(36)37)28(2)11-4-3-5-12-28)25(39-21)34-27(38)32-22-19(29)7-6-8-20(22)30/h6-10,13-14,23H,3-5,11-12H2,1-2H3,(H,33,35)(H,36,37)(H2,32,34,38)/t23-/m1/s1.
What are the key properties of (2S)-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluoro-2-methylphenyl)thiophene-3-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid?
(2S)-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluoro-2-methylphenyl)thiophene-3-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid has a molecular weight of 592.52 g/mol, XLogP of 7.97, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluoro-2-methylphenyl)thiophene-3-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid is sourced from PubChem (CID 69434918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).