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

C55H56Cl4N6O8 — CID 159032500

IUPAC(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate
SMILESCC(COc1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1)c1ccc2c(n1)NCCC2.COC(=O)[C@H](Cc1ccc(OCC(C)c2ccc3c(n2)NCCC3)cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C28H29Cl2N3O4.C27H27Cl2N3O4/c1-17(23-13-10-19-5-4-14-31-26(19)32-23)16-37-20-11-8-18(9-12-20)15-24(28(35)36-2)33-27(34)25-21(29)6-3-7-22(25)30;1-16(22-12-9-18-4-3-13-30-25(18)31-22)15-36-19-10-7-17(8-11-19)14-23(27(34)35)32-26(33)24-20(28)5-2-6-21(24)29/h3,6-13,17,24H,4-5,14-16H2,1-2H3,(H,31,32)(H,33,34);2,5-12,16,23H,3-4,13-15H2,1H3,(H,30,31)(H,32,33)(H,34,35)/t17?,24-;16?,23-/m00/s1
InChIKeyJVBAUJNSSFRBPZ-BSVULYSNSA-N
MW1070.90 g/mol
LogP10.80
Rot. Bonds18

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

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate (PubChem CID 159032500) has the molecular formula C55H56Cl4N6O8 and a molecular weight of 1070.90 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate
PubChem CID159032500
Molecular FormulaC55H56Cl4N6O8
Molecular Weight1070.90 g/mol
Exact Mass1068.29
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate
SMILESCC(COc1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1)c1ccc2c(n1)NCCC2.COC(=O)[C@H](Cc1ccc(OCC(C)c2ccc3c(n2)NCCC3)cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C28H29Cl2N3O4.C27H27Cl2N3O4/c1-17(23-13-10-19-5-4-14-31-26(19)32-23)16-37-20-11-8-18(9-12-20)15-24(28(35)36-2)33-27(34)25-21(29)6-3-7-22(25)30;1-16(22-12-9-18-4-3-13-30-25(18)31-22)15-36-19-10-7-17(8-11-19)14-23(27(34)35)32-26(33)24-20(28)5-2-6-21(24)29/h3,6-13,17,24H,4-5,14-16H2,1-2H3,(H,31,32)(H,33,34);2,5-12,16,23H,3-4,13-15H2,1H3,(H,30,31)(H,32,33)(H,34,35)/t17?,24-;16?,23-/m00/s1
InChIKeyJVBAUJNSSFRBPZ-BSVULYSNSA-N
XLogP10.80
TPSA190.10 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001070.90
LogP ≤ 510.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate 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
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 24866515
(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 25025937
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-[5-[2-[6-(methylamino)-2-pyridinyl]ethoxy]-2-pyridinyl]propanoic acid
CID 68900219
(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)-O-[2-(pyridin-2-ylamino)ethyl]-L-tyrosine
CID 24864541
N-(2,6-dichlorobenzoyl)-O-[3-(pyridin-2-ylamino)propyl]-L-tyrosine
CID 24864718
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butoxy]phenyl]propanoic acid
CID 24864719
N-(2,6-dichlorobenzoyl)-3-fluoro-O-{2-[6-(methylamino)pyridin-2-yl]ethyl}-L-tyrosine
CID 24865624

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate?
The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate (CID 159032500) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate.
What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate?
The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate is CC(COc1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1)c1ccc2c(n1)NCCC2.COC(=O)[C@H](Cc1ccc(OCC(C)c2ccc3c(n2)NCCC3)cc1)NC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate?
The InChIKey is JVBAUJNSSFRBPZ-BSVULYSNSA-N. The full InChI is InChI=1S/C28H29Cl2N3O4.C27H27Cl2N3O4/c1-17(23-13-10-19-5-4-14-31-26(19)32-23)16-37-20-11-8-18(9-12-20)15-24(28(35)36-2)33-27(34)25-21(29)6-3-7-22(25)30;1-16(22-12-9-18-4-3-13-30-25(18)31-22)15-36-19-10-7-17(8-11-19)14-23(27(34)35)32-26(33)24-20(28)5-2-6-21(24)29/h3,6-13,17,24H,4-5,14-16H2,1-2H3,(H,31,32)(H,33,34);2,5-12,16,23H,3-4,13-15H2,1H3,(H,30,31)(H,32,33)(H,34,35)/t17?,24-;16?,23-/m00/s1.
What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate?
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate has a molecular weight of 1070.90 g/mol, XLogP of 10.80, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate is sourced from PubChem (CID 159032500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).