(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-pyrazin-6-yl]pentoxy]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(1,2,3,6-tetrahydropyrazin-5-yl)pentoxy]phenyl]propanoic acid;ethanol;ethyl acetate;methane;sulfane;hydrochloride

C63H93Cl5N6O13S2 — CID 159162189

IUPAC(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-pyrazin-6-yl]pentoxy]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(1,2,3,6-tetrahydropyrazin-5-yl)pentoxy]phenyl]propanoic acid;ethanol;ethyl acetate;methane;sulfane;hydrochloride
SMILESC.C.CC(C)(C)OC(=O)N1CCN=C(CCCCCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)C1.CCO.CCOC(C)=O.Cl.O=C(N[C@@H](Cc1ccc(OCCCCCC2=NCCNC2)cc1)C(=O)O)c1c(Cl)cccc1Cl.S.S
InChIInChI=1S/C30H37Cl2N3O6.C25H29Cl2N3O4.C4H8O2.C2H6O.2CH4.ClH.2H2S/c1-30(2,3)41-29(39)35-16-15-33-21(19-35)8-5-4-6-17-40-22-13-11-20(12-14-22)18-25(28(37)38)34-27(36)26-23(31)9-7-10-24(26)32;26-20-6-4-7-21(27)23(20)24(31)30-22(25(32)33)15-17-8-10-19(11-9-17)34-14-3-1-2-5-18-16-28-12-13-29-18;1-3-6-4(2)5;1-2-3;;;;;/h7,9-14,25H,4-6,8,15-19H2,1-3H3,(H,34,36)(H,37,38);4,6-11,22,28H,1-3,5,12-16H2,(H,30,31)(H,32,33);3H2,1-2H3;3H,2H2,1H3;2*1H4;1H;2*1H2/t25-;22-;;;;;;;/m00......./s1
InChIKeyLOCCEMCUUCJOIR-XNAIOSNHSA-N
MW1383.86 g/mol
LogP12.94
Rot. Bonds25

About (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-pyrazin-6-yl]pentoxy]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(1,2,3,6-tetrahydropyrazin-5-yl)pentoxy]phenyl]propanoic acid;ethanol;ethyl acetate;methane;sulfane;hydrochloride

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-pyrazin-6-yl]pentoxy]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(1,2,3,6-tetrahydropyrazin-5-yl)pentoxy]phenyl]propanoic acid;ethanol;ethyl acetate;methane;sulfane;hydrochloride (PubChem CID 159162189) has the molecular formula C63H93Cl5N6O13S2 and a molecular weight of 1383.86 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-pyrazin-6-yl]pentoxy]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(1,2,3,6-tetrahydropyrazin-5-yl)pentoxy]phenyl]propanoic acid;ethanol;ethyl acetate;methane;sulfane;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-pyrazin-6-yl]pentoxy]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(1,2,3,6-tetrahydropyrazin-5-yl)pentoxy]phenyl]propanoic acid;ethanol;ethyl acetate;methane;sulfane;hydrochloride
PubChem CID159162189
Molecular FormulaC63H93Cl5N6O13S2
Molecular Weight1383.86 g/mol
Exact Mass1380.47
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-pyrazin-6-yl]pentoxy]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(1,2,3,6-tetrahydropyrazin-5-yl)pentoxy]phenyl]propanoic acid;ethanol;ethyl acetate;methane;sulfane;hydrochloride
SMILESC.C.CC(C)(C)OC(=O)N1CCN=C(CCCCCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)C1.CCO.CCOC(C)=O.Cl.O=C(N[C@@H](Cc1ccc(OCCCCCC2=NCCNC2)cc1)C(=O)O)c1c(Cl)cccc1Cl.S.S
InChIInChI=1S/C30H37Cl2N3O6.C25H29Cl2N3O4.C4H8O2.C2H6O.2CH4.ClH.2H2S/c1-30(2,3)41-29(39)35-16-15-33-21(19-35)8-5-4-6-17-40-22-13-11-20(12-14-22)18-25(28(37)38)34-27(36)26-23(31)9-7-10-24(26)32;26-20-6-4-7-21(27)23(20)24(31)30-22(25(32)33)15-17-8-10-19(11-9-17)34-14-3-1-2-5-18-16-28-12-13-29-18;1-3-6-4(2)5;1-2-3;;;;;/h7,9-14,25H,4-6,8,15-19H2,1-3H3,(H,34,36)(H,37,38);4,6-11,22,28H,1-3,5,12-16H2,(H,30,31)(H,32,33);3H2,1-2H3;3H,2H2,1H3;2*1H4;1H;2*1H2/t25-;22-;;;;;;;/m00......./s1
InChIKeyLOCCEMCUUCJOIR-XNAIOSNHSA-N
XLogP12.94
TPSA264.08 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001383.86
LogP ≤ 512.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-pyrazin-6-yl]pentoxy]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(1,2,3,6-tetrahydropyrazin-5-yl)pentoxy]phenyl]propanoic acid;ethanol;ethyl acetate;methane;sulfane;hydrochloride with MolForge

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Related Compounds

2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-[(1-methyl-6-oxo-2,3-dihydropyrazin-5-yl)amino]butoxy]phenyl]propanoic acid
CID 134394654
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-(2-methoxyethylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 59665311
(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
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[5-methoxy-6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 24866003
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-methyl-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid
CID 59665465
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-[(1-methyl-5-oxo-4H-imidazol-2-yl)amino]butoxy]phenyl]propanoate
CID 134394456
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-octadecoxyphenyl)propanoic acid
CID 10554304
(2S)-3-(4-dodecoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 164575720
2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-6-yl)propoxy]phenyl]propanoic acid
CID 149116436
tert-butyl 7-[1-[4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]phenoxy]-2-methylpropan-2-yl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-(1-hydroxy-2-methylpropan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-methyl-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate
CID 162002671
tert-butyl 6-(2-phenoxyethylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398068
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(methylamino)ethoxy]phenyl]propanoate
CID 68909362

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-pyrazin-6-yl]pentoxy]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(1,2,3,6-tetrahydropyrazin-5-yl)pentoxy]phenyl]propanoic acid;ethanol;ethyl acetate;methane;sulfane;hydrochloride?
The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-pyrazin-6-yl]pentoxy]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(1,2,3,6-tetrahydropyrazin-5-yl)pentoxy]phenyl]propanoic acid;ethanol;ethyl acetate;methane;sulfane;hydrochloride (CID 159162189) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-pyrazin-6-yl]pentoxy]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(1,2,3,6-tetrahydropyrazin-5-yl)pentoxy]phenyl]propanoic acid;ethanol;ethyl acetate;methane;sulfane;hydrochloride.
What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-pyrazin-6-yl]pentoxy]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(1,2,3,6-tetrahydropyrazin-5-yl)pentoxy]phenyl]propanoic acid;ethanol;ethyl acetate;methane;sulfane;hydrochloride?
The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-pyrazin-6-yl]pentoxy]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(1,2,3,6-tetrahydropyrazin-5-yl)pentoxy]phenyl]propanoic acid;ethanol;ethyl acetate;methane;sulfane;hydrochloride is C.C.CC(C)(C)OC(=O)N1CCN=C(CCCCCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)C1.CCO.CCOC(C)=O.Cl.O=C(N[C@@H](Cc1ccc(OCCCCCC2=NCCNC2)cc1)C(=O)O)c1c(Cl)cccc1Cl.S.S.
What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-pyrazin-6-yl]pentoxy]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(1,2,3,6-tetrahydropyrazin-5-yl)pentoxy]phenyl]propanoic acid;ethanol;ethyl acetate;methane;sulfane;hydrochloride?
The InChIKey is LOCCEMCUUCJOIR-XNAIOSNHSA-N. The full InChI is InChI=1S/C30H37Cl2N3O6.C25H29Cl2N3O4.C4H8O2.C2H6O.2CH4.ClH.2H2S/c1-30(2,3)41-29(39)35-16-15-33-21(19-35)8-5-4-6-17-40-22-13-11-20(12-14-22)18-25(28(37)38)34-27(36)26-23(31)9-7-10-24(26)32;26-20-6-4-7-21(27)23(20)24(31)30-22(25(32)33)15-17-8-10-19(11-9-17)34-14-3-1-2-5-18-16-28-12-13-29-18;1-3-6-4(2)5;1-2-3;;;;;/h7,9-14,25H,4-6,8,15-19H2,1-3H3,(H,34,36)(H,37,38);4,6-11,22,28H,1-3,5,12-16H2,(H,30,31)(H,32,33);3H2,1-2H3;3H,2H2,1H3;2*1H4;1H;2*1H2/t25-;22-;;;;;;;/m00......./s1.
What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-pyrazin-6-yl]pentoxy]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(1,2,3,6-tetrahydropyrazin-5-yl)pentoxy]phenyl]propanoic acid;ethanol;ethyl acetate;methane;sulfane;hydrochloride?
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-pyrazin-6-yl]pentoxy]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(1,2,3,6-tetrahydropyrazin-5-yl)pentoxy]phenyl]propanoic acid;ethanol;ethyl acetate;methane;sulfane;hydrochloride has a molecular weight of 1383.86 g/mol, XLogP of 12.94, 25 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-pyrazin-6-yl]pentoxy]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(1,2,3,6-tetrahydropyrazin-5-yl)pentoxy]phenyl]propanoic acid;ethanol;ethyl acetate;methane;sulfane;hydrochloride is sourced from PubChem (CID 159162189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).