(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoic acid;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoate;5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethanol

C77H75Cl6N9O13 — CID 158408373

IUPAC(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoic acid;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoate;5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethanol
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1c(Cl)cccc1Cl.COC(=O)[C@H](Cc1ccc(OCc2ccc3c(n2)NCCC3)cc1)NC(=O)c1c(Cl)cccc1Cl.O=C(N[C@@H](Cc1ccc(OCc2ccc3c(n2)NCCC3)cc1)C(=O)O)c1c(Cl)cccc1Cl.OCc1ccc2c(n1)NCCC2
InChIInChI=1S/C26H25Cl2N3O4.C25H23Cl2N3O4.C17H15Cl2NO4.C9H12N2O/c1-34-26(33)22(31-25(32)23-20(27)5-2-6-21(23)28)14-16-7-11-19(12-8-16)35-15-18-10-9-17-4-3-13-29-24(17)30-18;26-19-4-1-5-20(27)22(19)24(31)30-21(25(32)33)13-15-6-10-18(11-7-15)34-14-17-9-8-16-3-2-12-28-23(16)29-17;1-24-17(23)14(9-10-5-7-11(21)8-6-10)20-16(22)15-12(18)3-2-4-13(15)19;12-6-8-4-3-7-2-1-5-10-9(7)11-8/h2,5-12,22H,3-4,13-15H2,1H3,(H,29,30)(H,31,32);1,4-11,21H,2-3,12-14H2,(H,28,29)(H,30,31)(H,32,33);2-8,14,21H,9H2,1H3,(H,20,22);3-4,12H,1-2,5-6H2,(H,10,11)/t22-;21-;14-;/m000./s1
InChIKeyGYZGDXAOOQYOPB-DKIQHSBXSA-N
MW1547.21 g/mol
LogP13.74
Rot. Bonds22

About (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoic acid;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoate;5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethanol

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoic acid;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoate;5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethanol (PubChem CID 158408373) has the molecular formula C77H75Cl6N9O13 and a molecular weight of 1547.21 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoic acid;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoate;5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethanol.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoic acid;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoate;5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethanol
PubChem CID158408373
Molecular FormulaC77H75Cl6N9O13
Molecular Weight1547.21 g/mol
Exact Mass1543.36
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoic acid;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoate;5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethanol
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1c(Cl)cccc1Cl.COC(=O)[C@H](Cc1ccc(OCc2ccc3c(n2)NCCC3)cc1)NC(=O)c1c(Cl)cccc1Cl.O=C(N[C@@H](Cc1ccc(OCc2ccc3c(n2)NCCC3)cc1)C(=O)O)c1c(Cl)cccc1Cl.OCc1ccc2c(n1)NCCC2
InChIInChI=1S/C26H25Cl2N3O4.C25H23Cl2N3O4.C17H15Cl2NO4.C9H12N2O/c1-34-26(33)22(31-25(32)23-20(27)5-2-6-21(23)28)14-16-7-11-19(12-8-16)35-15-18-10-9-17-4-3-13-29-24(17)30-18;26-19-4-1-5-20(27)22(19)24(31)30-21(25(32)33)13-15-6-10-18(11-7-15)34-14-17-9-8-16-3-2-12-28-23(16)29-17;1-24-17(23)14(9-10-5-7-11(21)8-6-10)20-16(22)15-12(18)3-2-4-13(15)19;12-6-8-4-3-7-2-1-5-10-9(7)11-8/h2,5-12,22H,3-4,13-15H2,1H3,(H,29,30)(H,31,32);1,4-11,21H,2-3,12-14H2,(H,28,29)(H,30,31)(H,32,33);2-8,14,21H,9H2,1H3,(H,20,22);3-4,12H,1-2,5-6H2,(H,10,11)/t22-;21-;14-;/m000./s1
InChIKeyGYZGDXAOOQYOPB-DKIQHSBXSA-N
XLogP13.74
TPSA310.88 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001547.21
LogP ≤ 513.74
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Analyze (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoic acid;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoate;5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethanol with MolForge

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Related Compounds

N-(2,6-dichlorobenzoyl)-O-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-L-tyrosine
CID 24864721
N-(2,6-dichlorobenzoyl)-O-{2-[6-(methylamino)pyridin-2-yl]ethyl}-L-tyrosine
CID 24864898
N-(2,6-dichlorobenzoyl)-O-[2-(1-methyl-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-yl)ethyl]-L-tyrosine
CID 59665343
O-[2-(6-aminopyridin-2-yl)ethyl]-N-[(2,6-dichlorophenyl)carbonyl]-L-tyrosine
CID 59665480
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid
CID 70694228
N-(2,6-dichlorobenzoyl)-3-fluoro-O-{2-[6-(methylamino)pyridin-2-yl]ethyl}-L-tyrosine
CID 24865624
O-(2-{6-[(cyclopropylmethyl)amino]pyridin-2-yl}ethyl)-N-[(2,6-dichlorophenyl)carbonyl]-L-tyrosine
CID 59665328
O-{2-[6-(cyclopentylamino)pyridin-2-yl]ethyl}-N-[(2,6-dichlorophenyl)carbonyl]-L-tyrosine
CID 59665347
N-[(2,6-dichlorophenyl)carbonyl]-O-{2-[6-(dimethylamino)pyridin-2-yl]ethyl}-L-tyrosine
CID 59665402
(2S)-2-[(2-chloro-6-fluoro-3-methylbenzoyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid
CID 24866001
N-(2-chloro-6-fluorobenzoyl)-O-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethyl]-L-tyrosine
CID 59665361
(2S)-2-[(6-chloro-2-fluoro-3-methylbenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoic acid
CID 68899813

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoic acid;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoate;5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethanol?
The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoic acid;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoate;5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethanol (CID 158408373) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoic acid;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoate;5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethanol.
What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoic acid;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoate;5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethanol?
The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoic acid;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoate;5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethanol is COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1c(Cl)cccc1Cl.COC(=O)[C@H](Cc1ccc(OCc2ccc3c(n2)NCCC3)cc1)NC(=O)c1c(Cl)cccc1Cl.O=C(N[C@@H](Cc1ccc(OCc2ccc3c(n2)NCCC3)cc1)C(=O)O)c1c(Cl)cccc1Cl.OCc1ccc2c(n1)NCCC2.
What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoic acid;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoate;5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethanol?
The InChIKey is GYZGDXAOOQYOPB-DKIQHSBXSA-N. The full InChI is InChI=1S/C26H25Cl2N3O4.C25H23Cl2N3O4.C17H15Cl2NO4.C9H12N2O/c1-34-26(33)22(31-25(32)23-20(27)5-2-6-21(23)28)14-16-7-11-19(12-8-16)35-15-18-10-9-17-4-3-13-29-24(17)30-18;26-19-4-1-5-20(27)22(19)24(31)30-21(25(32)33)13-15-6-10-18(11-7-15)34-14-17-9-8-16-3-2-12-28-23(16)29-17;1-24-17(23)14(9-10-5-7-11(21)8-6-10)20-16(22)15-12(18)3-2-4-13(15)19;12-6-8-4-3-7-2-1-5-10-9(7)11-8/h2,5-12,22H,3-4,13-15H2,1H3,(H,29,30)(H,31,32);1,4-11,21H,2-3,12-14H2,(H,28,29)(H,30,31)(H,32,33);2-8,14,21H,9H2,1H3,(H,20,22);3-4,12H,1-2,5-6H2,(H,10,11)/t22-;21-;14-;/m000./s1.
What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoic acid;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoate;5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethanol?
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoic acid;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoate;5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethanol has a molecular weight of 1547.21 g/mol, XLogP of 13.74, 22 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoic acid;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoate;5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethanol is sourced from PubChem (CID 158408373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).