3-[4-[(2,6-dichloro-4-methylidenecyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoic acid;methyl 3-[4-[(2,6-dichloro-4-methylidenecyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoate

C55H54Cl4N4O6S2 — CID 160772794

IUPAC3-[4-[(2,6-dichloro-4-methylidenecyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoic acid;methyl 3-[4-[(2,6-dichloro-4-methylidenecyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoate
SMILESC=C1C=C(Cl)C(C(=O)Nc2ccc(CC(NC(=S)c3c(C)cccc3CC)C(=O)O)cc2)=C(Cl)C1.C=C1C=C(Cl)C(C(=O)Nc2ccc(CC(NC(=S)c3c(C)cccc3CC)C(=O)OC)cc2)=C(Cl)C1
InChIInChI=1S/C28H28Cl2N2O3S.C27H26Cl2N2O3S/c1-5-19-8-6-7-17(3)24(19)27(36)32-23(28(34)35-4)15-18-9-11-20(12-10-18)31-26(33)25-21(29)13-16(2)14-22(25)30;1-4-18-7-5-6-16(3)23(18)26(35)31-22(27(33)34)14-17-8-10-19(11-9-17)30-25(32)24-20(28)12-15(2)13-21(24)29/h6-13,23H,2,5,14-15H2,1,3-4H3,(H,31,33)(H,32,36);5-12,22H,2,4,13-14H2,1,3H3,(H,30,32)(H,31,35)(H,33,34)
InChIKeyRZNSQOIBGQHTQY-UHFFFAOYSA-N
MW1073.00 g/mol
LogP12.15
Rot. Bonds16

About 3-[4-[(2,6-dichloro-4-methylidenecyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoic acid;methyl 3-[4-[(2,6-dichloro-4-methylidenecyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoate

3-[4-[(2,6-dichloro-4-methylidenecyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoic acid;methyl 3-[4-[(2,6-dichloro-4-methylidenecyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoate (PubChem CID 160772794) has the molecular formula C55H54Cl4N4O6S2 and a molecular weight of 1073.00 g/mol. Its IUPAC name is 3-[4-[(2,6-dichloro-4-methylidenecyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoic acid;methyl 3-[4-[(2,6-dichloro-4-methylidenecyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoate.

Molecular Properties

Compound Name3-[4-[(2,6-dichloro-4-methylidenecyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoic acid;methyl 3-[4-[(2,6-dichloro-4-methylidenecyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoate
PubChem CID160772794
Molecular FormulaC55H54Cl4N4O6S2
Molecular Weight1073.00 g/mol
Exact Mass1070.22
IUPAC Name3-[4-[(2,6-dichloro-4-methylidenecyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoic acid;methyl 3-[4-[(2,6-dichloro-4-methylidenecyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoate
SMILESC=C1C=C(Cl)C(C(=O)Nc2ccc(CC(NC(=S)c3c(C)cccc3CC)C(=O)O)cc2)=C(Cl)C1.C=C1C=C(Cl)C(C(=O)Nc2ccc(CC(NC(=S)c3c(C)cccc3CC)C(=O)OC)cc2)=C(Cl)C1
InChIInChI=1S/C28H28Cl2N2O3S.C27H26Cl2N2O3S/c1-5-19-8-6-7-17(3)24(19)27(36)32-23(28(34)35-4)15-18-9-11-20(12-10-18)31-26(33)25-21(29)13-16(2)14-22(25)30;1-4-18-7-5-6-16(3)23(18)26(35)31-22(27(33)34)14-17-8-10-19(11-9-17)30-25(32)24-20(28)12-15(2)13-21(24)29/h6-13,23H,2,5,14-15H2,1,3-4H3,(H,31,33)(H,32,36);5-12,22H,2,4,13-14H2,1,3H3,(H,30,32)(H,31,35)(H,33,34)
InChIKeyRZNSQOIBGQHTQY-UHFFFAOYSA-N
XLogP12.15
TPSA145.86 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001073.00
LogP ≤ 512.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-[4-[(2,6-dichloro-4-methylidenecyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoic acid;methyl 3-[4-[(2,6-dichloro-4-methylidenecyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoic acid
CID 12042599
methyl 2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]-3-(4-methylphenyl)propanoate
CID 23389365
3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzoyl)amino]propanoic acid
CID 18469459
methyl 3-(4-aminophenyl)-2-[(2-chloro-6-methylbenzenecarbothioyl)amino]propanoate
CID 18406031
(2S)-3-[4-[(2-chloro-6-methylbenzoyl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 54097884
methyl (2S)-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]-3-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-pyridin-3-ylpropanoyl]amino]phenyl]propanoate
CID 59902462
2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid;1-iodo-2-methylpropane;2-methylpropyl 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 157240766
propyl 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 20653616
methyl (2S)-2-[(2-chloro-6-methylbenzenecarbothioyl)amino]-3-(4-nitrophenyl)propanoate
CID 12044227
methyl 2-[(2-ethyl-6-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate
CID 18406045
methyl (2S)-3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoate
CID 54019591
2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 146156541

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,6-dichloro-4-methylidenecyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoic acid;methyl 3-[4-[(2,6-dichloro-4-methylidenecyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoate?
The IUPAC name of 3-[4-[(2,6-dichloro-4-methylidenecyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoic acid;methyl 3-[4-[(2,6-dichloro-4-methylidenecyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoate (CID 160772794) is 3-[4-[(2,6-dichloro-4-methylidenecyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoic acid;methyl 3-[4-[(2,6-dichloro-4-methylidenecyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoate.
What is the SMILES notation for 3-[4-[(2,6-dichloro-4-methylidenecyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoic acid;methyl 3-[4-[(2,6-dichloro-4-methylidenecyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoate?
The canonical SMILES for 3-[4-[(2,6-dichloro-4-methylidenecyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoic acid;methyl 3-[4-[(2,6-dichloro-4-methylidenecyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoate is C=C1C=C(Cl)C(C(=O)Nc2ccc(CC(NC(=S)c3c(C)cccc3CC)C(=O)O)cc2)=C(Cl)C1.C=C1C=C(Cl)C(C(=O)Nc2ccc(CC(NC(=S)c3c(C)cccc3CC)C(=O)OC)cc2)=C(Cl)C1.
What is the InChIKey of 3-[4-[(2,6-dichloro-4-methylidenecyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoic acid;methyl 3-[4-[(2,6-dichloro-4-methylidenecyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoate?
The InChIKey is RZNSQOIBGQHTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N2O3S.C27H26Cl2N2O3S/c1-5-19-8-6-7-17(3)24(19)27(36)32-23(28(34)35-4)15-18-9-11-20(12-10-18)31-26(33)25-21(29)13-16(2)14-22(25)30;1-4-18-7-5-6-16(3)23(18)26(35)31-22(27(33)34)14-17-8-10-19(11-9-17)30-25(32)24-20(28)12-15(2)13-21(24)29/h6-13,23H,2,5,14-15H2,1,3-4H3,(H,31,33)(H,32,36);5-12,22H,2,4,13-14H2,1,3H3,(H,30,32)(H,31,35)(H,33,34).
What are the key properties of 3-[4-[(2,6-dichloro-4-methylidenecyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoic acid;methyl 3-[4-[(2,6-dichloro-4-methylidenecyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoate?
3-[4-[(2,6-dichloro-4-methylidenecyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoic acid;methyl 3-[4-[(2,6-dichloro-4-methylidenecyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoate has a molecular weight of 1073.00 g/mol, XLogP of 12.15, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,6-dichloro-4-methylidenecyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoic acid;methyl 3-[4-[(2,6-dichloro-4-methylidenecyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoate is sourced from PubChem (CID 160772794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).