(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-[(dimethylamino)methyl]-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(ethylaminomethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-6-[2-(methylamino)ethyl]-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-6-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid

C111H102Cl8N16O20 — CID 158371864

IUPAC(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-[(dimethylamino)methyl]-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(ethylaminomethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-6-[2-(methylamino)ethyl]-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-6-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid
SMILESCCNCc1ccc2c(c1)c(=O)n(-c1ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc1)c(=O)n2C.CN(C)Cc1ccc2c(c1)c(=O)n(-c1ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc1)c(=O)n2C.CNCCc1ccc2c(c1)c(=O)n(-c1ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc1)c(=O)n2C.CNCc1ccc2c(c1)c(=O)n(-c1ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc1)c(=O)n2C
InChIInChI=1S/3C28H26Cl2N4O5.C27H24Cl2N4O5/c1-32(2)15-17-9-12-23-19(13-17)26(36)34(28(39)33(23)3)18-10-7-16(8-11-18)14-22(27(37)38)31-25(35)24-20(29)5-4-6-21(24)30;1-31-13-12-17-8-11-23-19(14-17)26(36)34(28(39)33(23)2)18-9-6-16(7-10-18)15-22(27(37)38)32-25(35)24-20(29)4-3-5-21(24)30;1-3-31-15-17-9-12-23-19(13-17)26(36)34(28(39)33(23)2)18-10-7-16(8-11-18)14-22(27(37)38)32-25(35)24-20(29)5-4-6-21(24)30;1-30-14-16-8-11-22-18(12-16)25(35)33(27(38)32(22)2)17-9-6-15(7-10-17)13-21(26(36)37)31-24(34)23-19(28)4-3-5-20(23)29/h4-13,22H,14-15H2,1-3H3,(H,31,35)(H,37,38);3-11,14,22,31H,12-13,15H2,1-2H3,(H,32,35)(H,37,38);4-13,22,31H,3,14-15H2,1-2H3,(H,32,35)(H,37,38);3-12,21,30H,13-14H2,1-2H3,(H,31,34)(H,36,37)/t3*22-;21-/m0000/s1
InChIKeyGUSANHCZBHRLQD-HIORFFGOSA-N
MW2263.75 g/mol
LogP13.34
Rot. Bonds34

About (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-[(dimethylamino)methyl]-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(ethylaminomethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-6-[2-(methylamino)ethyl]-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-6-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-[(dimethylamino)methyl]-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(ethylaminomethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-6-[2-(methylamino)ethyl]-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-6-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid (PubChem CID 158371864) has the molecular formula C111H102Cl8N16O20 and a molecular weight of 2263.75 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-[(dimethylamino)methyl]-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(ethylaminomethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-6-[2-(methylamino)ethyl]-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-6-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-[(dimethylamino)methyl]-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(ethylaminomethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-6-[2-(methylamino)ethyl]-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-6-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid
PubChem CID158371864
Molecular FormulaC111H102Cl8N16O20
Molecular Weight2263.75 g/mol
Exact Mass2258.50
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-[(dimethylamino)methyl]-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(ethylaminomethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-6-[2-(methylamino)ethyl]-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-6-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid
SMILESCCNCc1ccc2c(c1)c(=O)n(-c1ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc1)c(=O)n2C.CN(C)Cc1ccc2c(c1)c(=O)n(-c1ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc1)c(=O)n2C.CNCCc1ccc2c(c1)c(=O)n(-c1ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc1)c(=O)n2C.CNCc1ccc2c(c1)c(=O)n(-c1ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc1)c(=O)n2C
InChIInChI=1S/3C28H26Cl2N4O5.C27H24Cl2N4O5/c1-32(2)15-17-9-12-23-19(13-17)26(36)34(28(39)33(23)3)18-10-7-16(8-11-18)14-22(27(37)38)31-25(35)24-20(29)5-4-6-21(24)30;1-31-13-12-17-8-11-23-19(14-17)26(36)34(28(39)33(23)2)18-9-6-16(7-10-18)15-22(27(37)38)32-25(35)24-20(29)4-3-5-21(24)30;1-3-31-15-17-9-12-23-19(13-17)26(36)34(28(39)33(23)2)18-10-7-16(8-11-18)14-22(27(37)38)32-25(35)24-20(29)5-4-6-21(24)30;1-30-14-16-8-11-22-18(12-16)25(35)33(27(38)32(22)2)17-9-6-15(7-10-17)13-21(26(36)37)31-24(34)23-19(28)4-3-5-20(23)29/h4-13,22H,14-15H2,1-3H3,(H,31,35)(H,37,38);3-11,14,22,31H,12-13,15H2,1-2H3,(H,32,35)(H,37,38);4-13,22,31H,3,14-15H2,1-2H3,(H,32,35)(H,37,38);3-12,21,30H,13-14H2,1-2H3,(H,31,34)(H,36,37)/t3*22-;21-/m0000/s1
InChIKeyGUSANHCZBHRLQD-HIORFFGOSA-N
XLogP13.34
TPSA480.93 Ų
H-Bond Donors11
H-Bond Acceptors28
Rotatable Bonds34
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002263.75
LogP ≤ 513.34
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1028

Analyze (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-[(dimethylamino)methyl]-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(ethylaminomethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-6-[2-(methylamino)ethyl]-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-6-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid with MolForge

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Related Compounds

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxobenzo[g]quinazolin-3-yl)phenyl]propanoic acid
CID 59679406
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[6-(chloromethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid
CID 69200433
(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[1-methyl-7-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid
CID 59679383
propan-2-yl (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[1-methyl-6-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]phenyl]propanoate
CID 59679376
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxopyrido[4,3-d]pyrimidin-3-yl)phenyl]propanoic acid
CID 59679381
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-2,4-dioxo-6-(1-trimethylsilylethoxycarbonyl)quinazolin-3-yl]phenyl]propanoic acid
CID 69203635
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-2,4-dioxo-6-(2-pyrrolidin-1-ylethoxy)quinazolin-3-yl]phenyl]propanoic acid
CID 11342599
3-[4-[7-(ethylaminomethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]-2-[(2-hydroxy-6-methylbenzoyl)amino]propanoic acid
CID 143067421
2,6-dichloro-N-[(2S)-1-(methylamino)-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-1-oxopropan-2-yl]benzamide
CID 10218084
propan-2-yl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-2,4-dioxo-7-(propylaminomethyl)quinazolin-3-yl]phenyl]propanoate
CID 154544388
(2S)-2-[[2-(2,6-difluorophenyl)-2-oxoethyl]amino]-3-[4-[6-(ethylaminomethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid
CID 143264084
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(6-fluoro-7-imidazol-1-yl-1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoic acid
CID 59679425

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-[(dimethylamino)methyl]-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(ethylaminomethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-6-[2-(methylamino)ethyl]-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-6-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-[(dimethylamino)methyl]-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(ethylaminomethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-6-[2-(methylamino)ethyl]-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-6-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid (CID 158371864) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-[(dimethylamino)methyl]-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(ethylaminomethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-6-[2-(methylamino)ethyl]-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-6-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-[(dimethylamino)methyl]-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(ethylaminomethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-6-[2-(methylamino)ethyl]-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-6-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-[(dimethylamino)methyl]-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(ethylaminomethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-6-[2-(methylamino)ethyl]-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-6-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid is CCNCc1ccc2c(c1)c(=O)n(-c1ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc1)c(=O)n2C.CN(C)Cc1ccc2c(c1)c(=O)n(-c1ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc1)c(=O)n2C.CNCCc1ccc2c(c1)c(=O)n(-c1ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc1)c(=O)n2C.CNCc1ccc2c(c1)c(=O)n(-c1ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc1)c(=O)n2C.
What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-[(dimethylamino)methyl]-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(ethylaminomethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-6-[2-(methylamino)ethyl]-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-6-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid?
The InChIKey is GUSANHCZBHRLQD-HIORFFGOSA-N. The full InChI is InChI=1S/3C28H26Cl2N4O5.C27H24Cl2N4O5/c1-32(2)15-17-9-12-23-19(13-17)26(36)34(28(39)33(23)3)18-10-7-16(8-11-18)14-22(27(37)38)31-25(35)24-20(29)5-4-6-21(24)30;1-31-13-12-17-8-11-23-19(14-17)26(36)34(28(39)33(23)2)18-9-6-16(7-10-18)15-22(27(37)38)32-25(35)24-20(29)4-3-5-21(24)30;1-3-31-15-17-9-12-23-19(13-17)26(36)34(28(39)33(23)2)18-10-7-16(8-11-18)14-22(27(37)38)32-25(35)24-20(29)5-4-6-21(24)30;1-30-14-16-8-11-22-18(12-16)25(35)33(27(38)32(22)2)17-9-6-15(7-10-17)13-21(26(36)37)31-24(34)23-19(28)4-3-5-20(23)29/h4-13,22H,14-15H2,1-3H3,(H,31,35)(H,37,38);3-11,14,22,31H,12-13,15H2,1-2H3,(H,32,35)(H,37,38);4-13,22,31H,3,14-15H2,1-2H3,(H,32,35)(H,37,38);3-12,21,30H,13-14H2,1-2H3,(H,31,34)(H,36,37)/t3*22-;21-/m0000/s1.
What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-[(dimethylamino)methyl]-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(ethylaminomethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-6-[2-(methylamino)ethyl]-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-6-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid?
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-[(dimethylamino)methyl]-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(ethylaminomethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-6-[2-(methylamino)ethyl]-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-6-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid has a molecular weight of 2263.75 g/mol, XLogP of 13.34, 34 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-[(dimethylamino)methyl]-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(ethylaminomethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-6-[2-(methylamino)ethyl]-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-6-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 158371864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).