methane;methyl (2S)-6-amino-2-[(2,6-dichlorobenzoyl)amino]-5-oxohexanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-[[3-[(4-methyl-2-pyridinyl)methyl]benzoyl]amino]-5-oxohexanoate;3-[(4-methyl-2-pyridinyl)methyl]benzoic acid

C58H64Cl4N6O11 — CID 159130706

IUPACmethane;methyl (2S)-6-amino-2-[(2,6-dichlorobenzoyl)amino]-5-oxohexanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-[[3-[(4-methyl-2-pyridinyl)methyl]benzoyl]amino]-5-oxohexanoate;3-[(4-methyl-2-pyridinyl)methyl]benzoic acid
SMILESC.C.COC(=O)[C@H](CCC(=O)CN)NC(=O)c1c(Cl)cccc1Cl.COC(=O)[C@H](CCC(=O)CNC(=O)c1cccc(Cc2cc(C)ccn2)c1)NC(=O)c1c(Cl)cccc1Cl.Cc1ccnc(Cc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C28H27Cl2N3O5.C14H16Cl2N2O4.C14H13NO2.2CH4/c1-17-11-12-31-20(13-17)15-18-5-3-6-19(14-18)26(35)32-16-21(34)9-10-24(28(37)38-2)33-27(36)25-22(29)7-4-8-23(25)30;1-22-14(21)11(6-5-8(19)7-17)18-13(20)12-9(15)3-2-4-10(12)16;1-10-5-6-15-13(7-10)9-11-3-2-4-12(8-11)14(16)17;;/h3-8,11-14,24H,9-10,15-16H2,1-2H3,(H,32,35)(H,33,36);2-4,11H,5-7,17H2,1H3,(H,18,20);2-8H,9H2,1H3,(H,16,17);2*1H4/t24-;11-;;;/m00.../s1
InChIKeyKGVWCYJCPGTMAA-DGQGMWCASA-N
MW1162.99 g/mol
LogP9.86
Rot. Bonds21

About methane;methyl (2S)-6-amino-2-[(2,6-dichlorobenzoyl)amino]-5-oxohexanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-[[3-[(4-methyl-2-pyridinyl)methyl]benzoyl]amino]-5-oxohexanoate;3-[(4-methyl-2-pyridinyl)methyl]benzoic acid

methane;methyl (2S)-6-amino-2-[(2,6-dichlorobenzoyl)amino]-5-oxohexanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-[[3-[(4-methyl-2-pyridinyl)methyl]benzoyl]amino]-5-oxohexanoate;3-[(4-methyl-2-pyridinyl)methyl]benzoic acid (PubChem CID 159130706) has the molecular formula C58H64Cl4N6O11 and a molecular weight of 1162.99 g/mol. Its IUPAC name is methane;methyl (2S)-6-amino-2-[(2,6-dichlorobenzoyl)amino]-5-oxohexanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-[[3-[(4-methyl-2-pyridinyl)methyl]benzoyl]amino]-5-oxohexanoate;3-[(4-methyl-2-pyridinyl)methyl]benzoic acid.

Molecular Properties

Compound Namemethane;methyl (2S)-6-amino-2-[(2,6-dichlorobenzoyl)amino]-5-oxohexanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-[[3-[(4-methyl-2-pyridinyl)methyl]benzoyl]amino]-5-oxohexanoate;3-[(4-methyl-2-pyridinyl)methyl]benzoic acid
PubChem CID159130706
Molecular FormulaC58H64Cl4N6O11
Molecular Weight1162.99 g/mol
Exact Mass1160.34
IUPAC Namemethane;methyl (2S)-6-amino-2-[(2,6-dichlorobenzoyl)amino]-5-oxohexanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-[[3-[(4-methyl-2-pyridinyl)methyl]benzoyl]amino]-5-oxohexanoate;3-[(4-methyl-2-pyridinyl)methyl]benzoic acid
SMILESC.C.COC(=O)[C@H](CCC(=O)CN)NC(=O)c1c(Cl)cccc1Cl.COC(=O)[C@H](CCC(=O)CNC(=O)c1cccc(Cc2cc(C)ccn2)c1)NC(=O)c1c(Cl)cccc1Cl.Cc1ccnc(Cc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C28H27Cl2N3O5.C14H16Cl2N2O4.C14H13NO2.2CH4/c1-17-11-12-31-20(13-17)15-18-5-3-6-19(14-18)26(35)32-16-21(34)9-10-24(28(37)38-2)33-27(36)25-22(29)7-4-8-23(25)30;1-22-14(21)11(6-5-8(19)7-17)18-13(20)12-9(15)3-2-4-10(12)16;1-10-5-6-15-13(7-10)9-11-3-2-4-12(8-11)14(16)17;;/h3-8,11-14,24H,9-10,15-16H2,1-2H3,(H,32,35)(H,33,36);2-4,11H,5-7,17H2,1H3,(H,18,20);2-8H,9H2,1H3,(H,16,17);2*1H4/t24-;11-;;;/m00.../s1
InChIKeyKGVWCYJCPGTMAA-DGQGMWCASA-N
XLogP9.86
TPSA263.14 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001162.99
LogP ≤ 59.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze methane;methyl (2S)-6-amino-2-[(2,6-dichlorobenzoyl)amino]-5-oxohexanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-[[3-[(4-methyl-2-pyridinyl)methyl]benzoyl]amino]-5-oxohexanoate;3-[(4-methyl-2-pyridinyl)methyl]benzoic acid 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

2-chloro-3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyridine-2-carbonyl]benzoic acid;2-chloro-3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyridine-2-carbonyl]-N-methylbenzamide
CID 157485459
2-chloro-3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyridine-2-carbonyl]benzoic acid;2-chloro-3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyridine-2-carbonyl]-N-methylbenzamide;methane
CID 158579636
2-chloro-3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyridine-2-carbonyl]benzoic acid;2-chloro-3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyridine-2-carbonyl]-N,N-dimethylbenzamide
CID 159460969
2-Chloro-6-methylbenzoic acid;2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]phenyl]propanoic acid;methyl 3-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]phenyl]-2-methylpropanoate
CID 90861993
(E)-2-[(2,6-dichlorobenzoyl)amino]-5-[4-[methoxy(pyridin-2-yl)methyl]phenyl]pent-4-enoic acid
CID 140096071
4-[[1-Carboxy-2-[4-(3-methyl-2-pyridinyl)phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid
CID 142344094
3-[(3S)-3-amino-4-(2,4-dichlorophenyl)-2-oxobutyl]-5-(2-methyl-4-pyridinyl)benzoic acid;tert-butyl 3-[(3S)-4-(2,4-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]-5-(2-methyl-4-pyridinyl)benzoate
CID 157534143
(2S)-2-[(2,6-dichlorobenzoyl)amino]-5-oxo-7-[4-(pyridin-2-ylmethyl)phenyl]heptanoic acid
CID 157540623
6-Chloropyridine-3-carboxylic acid;methyl 2-amino-3-phenylpropanoate;methyl 2-[(6-chloropyridine-3-carbonyl)amino]-3-phenylpropanoate;hydrochloride
CID 157845416
(2S)-2-[(2,6-dichlorobenzoyl)amino]-6-[[3-[(5-methoxy-2-pyridinyl)methyl]benzoyl]amino]-5-oxohexanoic acid;sulfane
CID 157872710
(2S)-2-[(2,6-dichlorobenzoyl)amino]-6-[[3-[(5-methoxy-2-pyridinyl)methyl]benzoyl]amino]-5-oxohexanoic acid
CID 157872711
(2S)-2-[(2,6-dichlorobenzoyl)amino]-5-oxo-6-[[3-(pyridin-2-ylmethyl)benzoyl]amino]hexanoic acid
CID 157988148

Frequently Asked Questions

What is the IUPAC name of methane;methyl (2S)-6-amino-2-[(2,6-dichlorobenzoyl)amino]-5-oxohexanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-[[3-[(4-methyl-2-pyridinyl)methyl]benzoyl]amino]-5-oxohexanoate;3-[(4-methyl-2-pyridinyl)methyl]benzoic acid?
The IUPAC name of methane;methyl (2S)-6-amino-2-[(2,6-dichlorobenzoyl)amino]-5-oxohexanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-[[3-[(4-methyl-2-pyridinyl)methyl]benzoyl]amino]-5-oxohexanoate;3-[(4-methyl-2-pyridinyl)methyl]benzoic acid (CID 159130706) is methane;methyl (2S)-6-amino-2-[(2,6-dichlorobenzoyl)amino]-5-oxohexanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-[[3-[(4-methyl-2-pyridinyl)methyl]benzoyl]amino]-5-oxohexanoate;3-[(4-methyl-2-pyridinyl)methyl]benzoic acid.
What is the SMILES notation for methane;methyl (2S)-6-amino-2-[(2,6-dichlorobenzoyl)amino]-5-oxohexanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-[[3-[(4-methyl-2-pyridinyl)methyl]benzoyl]amino]-5-oxohexanoate;3-[(4-methyl-2-pyridinyl)methyl]benzoic acid?
The canonical SMILES for methane;methyl (2S)-6-amino-2-[(2,6-dichlorobenzoyl)amino]-5-oxohexanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-[[3-[(4-methyl-2-pyridinyl)methyl]benzoyl]amino]-5-oxohexanoate;3-[(4-methyl-2-pyridinyl)methyl]benzoic acid is C.C.COC(=O)[C@H](CCC(=O)CN)NC(=O)c1c(Cl)cccc1Cl.COC(=O)[C@H](CCC(=O)CNC(=O)c1cccc(Cc2cc(C)ccn2)c1)NC(=O)c1c(Cl)cccc1Cl.Cc1ccnc(Cc2cccc(C(=O)O)c2)c1.
What is the InChIKey of methane;methyl (2S)-6-amino-2-[(2,6-dichlorobenzoyl)amino]-5-oxohexanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-[[3-[(4-methyl-2-pyridinyl)methyl]benzoyl]amino]-5-oxohexanoate;3-[(4-methyl-2-pyridinyl)methyl]benzoic acid?
The InChIKey is KGVWCYJCPGTMAA-DGQGMWCASA-N. The full InChI is InChI=1S/C28H27Cl2N3O5.C14H16Cl2N2O4.C14H13NO2.2CH4/c1-17-11-12-31-20(13-17)15-18-5-3-6-19(14-18)26(35)32-16-21(34)9-10-24(28(37)38-2)33-27(36)25-22(29)7-4-8-23(25)30;1-22-14(21)11(6-5-8(19)7-17)18-13(20)12-9(15)3-2-4-10(12)16;1-10-5-6-15-13(7-10)9-11-3-2-4-12(8-11)14(16)17;;/h3-8,11-14,24H,9-10,15-16H2,1-2H3,(H,32,35)(H,33,36);2-4,11H,5-7,17H2,1H3,(H,18,20);2-8H,9H2,1H3,(H,16,17);2*1H4/t24-;11-;;;/m00.../s1.
What are the key properties of methane;methyl (2S)-6-amino-2-[(2,6-dichlorobenzoyl)amino]-5-oxohexanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-[[3-[(4-methyl-2-pyridinyl)methyl]benzoyl]amino]-5-oxohexanoate;3-[(4-methyl-2-pyridinyl)methyl]benzoic acid?
methane;methyl (2S)-6-amino-2-[(2,6-dichlorobenzoyl)amino]-5-oxohexanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-[[3-[(4-methyl-2-pyridinyl)methyl]benzoyl]amino]-5-oxohexanoate;3-[(4-methyl-2-pyridinyl)methyl]benzoic acid has a molecular weight of 1162.99 g/mol, XLogP of 9.86, 21 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl (2S)-6-amino-2-[(2,6-dichlorobenzoyl)amino]-5-oxohexanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-[[3-[(4-methyl-2-pyridinyl)methyl]benzoyl]amino]-5-oxohexanoate;3-[(4-methyl-2-pyridinyl)methyl]benzoic acid is sourced from PubChem (CID 159130706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).