(3S)-5-(2,6-dichlorobenzoyl)oxy-3-[2-[6-methyl-3-(methylamino)-2-oxo-1-pyridinyl]propanoylamino]-4-oxopentanoic acid;[(3S)-3-[2-[6-methyl-3-(methylamino)-2-oxo-1-pyridinyl]propanoylamino]-2,5-dioxohexyl] 2,6-dichlorobenzoate

C45H48Cl4N6O13 — CID 54432987

IUPAC(3S)-5-(2,6-dichlorobenzoyl)oxy-3-[2-[6-methyl-3-(methylamino)-2-oxo-1-pyridinyl]propanoylamino]-4-oxopentanoic acid;[(3S)-3-[2-[6-methyl-3-(methylamino)-2-oxo-1-pyridinyl]propanoylamino]-2,5-dioxohexyl] 2,6-dichlorobenzoate
SMILESCNc1ccc(C)n(C(C)C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c2c(Cl)cccc2Cl)c1=O.CNc1ccc(C)n(C(C)C(=O)N[C@@H](CC(C)=O)C(=O)COC(=O)c2c(Cl)cccc2Cl)c1=O
InChIInChI=1S/C23H25Cl2N3O6.C22H23Cl2N3O7/c1-12-8-9-17(26-4)22(32)28(12)14(3)21(31)27-18(10-13(2)29)19(30)11-34-23(33)20-15(24)6-5-7-16(20)25;1-11-7-8-15(25-3)21(32)27(11)12(2)20(31)26-16(9-18(29)30)17(28)10-34-22(33)19-13(23)5-4-6-14(19)24/h5-9,14,18,26H,10-11H2,1-4H3,(H,27,31);4-8,12,16,25H,9-10H2,1-3H3,(H,26,31)(H,29,30)/t14?,18-;12?,16-/m00/s1
InChIKeyWIUWDFZNCLARHB-YZUBTYAFSA-N
MW1022.72 g/mol
LogP5.41
Rot. Bonds20

About (3S)-5-(2,6-dichlorobenzoyl)oxy-3-[2-[6-methyl-3-(methylamino)-2-oxo-1-pyridinyl]propanoylamino]-4-oxopentanoic acid;[(3S)-3-[2-[6-methyl-3-(methylamino)-2-oxo-1-pyridinyl]propanoylamino]-2,5-dioxohexyl] 2,6-dichlorobenzoate

(3S)-5-(2,6-dichlorobenzoyl)oxy-3-[2-[6-methyl-3-(methylamino)-2-oxo-1-pyridinyl]propanoylamino]-4-oxopentanoic acid;[(3S)-3-[2-[6-methyl-3-(methylamino)-2-oxo-1-pyridinyl]propanoylamino]-2,5-dioxohexyl] 2,6-dichlorobenzoate (PubChem CID 54432987) has the molecular formula C45H48Cl4N6O13 and a molecular weight of 1022.72 g/mol. Its IUPAC name is (3S)-5-(2,6-dichlorobenzoyl)oxy-3-[2-[6-methyl-3-(methylamino)-2-oxo-1-pyridinyl]propanoylamino]-4-oxopentanoic acid;[(3S)-3-[2-[6-methyl-3-(methylamino)-2-oxo-1-pyridinyl]propanoylamino]-2,5-dioxohexyl] 2,6-dichlorobenzoate.

Molecular Properties

Compound Name(3S)-5-(2,6-dichlorobenzoyl)oxy-3-[2-[6-methyl-3-(methylamino)-2-oxo-1-pyridinyl]propanoylamino]-4-oxopentanoic acid;[(3S)-3-[2-[6-methyl-3-(methylamino)-2-oxo-1-pyridinyl]propanoylamino]-2,5-dioxohexyl] 2,6-dichlorobenzoate
PubChem CID54432987
Molecular FormulaC45H48Cl4N6O13
Molecular Weight1022.72 g/mol
Exact Mass1020.20
IUPAC Name(3S)-5-(2,6-dichlorobenzoyl)oxy-3-[2-[6-methyl-3-(methylamino)-2-oxo-1-pyridinyl]propanoylamino]-4-oxopentanoic acid;[(3S)-3-[2-[6-methyl-3-(methylamino)-2-oxo-1-pyridinyl]propanoylamino]-2,5-dioxohexyl] 2,6-dichlorobenzoate
SMILESCNc1ccc(C)n(C(C)C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c2c(Cl)cccc2Cl)c1=O.CNc1ccc(C)n(C(C)C(=O)N[C@@H](CC(C)=O)C(=O)COC(=O)c2c(Cl)cccc2Cl)c1=O
InChIInChI=1S/C23H25Cl2N3O6.C22H23Cl2N3O7/c1-12-8-9-17(26-4)22(32)28(12)14(3)21(31)27-18(10-13(2)29)19(30)11-34-23(33)20-15(24)6-5-7-16(20)25;1-11-7-8-15(25-3)21(32)27(11)12(2)20(31)26-16(9-18(29)30)17(28)10-34-22(33)19-13(23)5-4-6-14(19)24/h5-9,14,18,26H,10-11H2,1-4H3,(H,27,31);4-8,12,16,25H,9-10H2,1-3H3,(H,26,31)(H,29,30)/t14?,18-;12?,16-/m00/s1
InChIKeyWIUWDFZNCLARHB-YZUBTYAFSA-N
XLogP5.41
TPSA267.37 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001022.72
LogP ≤ 55.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze (3S)-5-(2,6-dichlorobenzoyl)oxy-3-[2-[6-methyl-3-(methylamino)-2-oxo-1-pyridinyl]propanoylamino]-4-oxopentanoic acid;[(3S)-3-[2-[6-methyl-3-(methylamino)-2-oxo-1-pyridinyl]propanoylamino]-2,5-dioxohexyl] 2,6-dichlorobenzoate with MolForge

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Related Compounds

[(3S)-3-(methylamino)-2-oxopentyl] 2,6-dichlorobenzoate
CID 59924094
(3S)-5-(2,6-dichlorobenzoyl)oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxopentanoic acid
CID 101015800
[(3S)-5-ethoxy-3-[[(2R)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-2,5-dioxopentyl] 2,6-dichlorobenzoate
CID 10100778
(3S)-3-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-[2-(2,6-dichlorophenyl)acetyl]oxy-4-oxopentanoic acid
CID 177382432
(3S)-3-[[3-(acetylsulfanylmethyl)phenyl]sulfonylamino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid
CID 58594591
[(3S)-2,5-dioxo-3-(prop-2-enoxycarbonylamino)-5-prop-1-en-2-yloxypentyl] 2,6-dichlorobenzoate
CID 89029863
(2S)-2-(3-acetylsulfanylpropanoylamino)butanoic acid;(3S)-3-(3-acetylsulfanylpropanoylamino)-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid;[(3S)-3-(3-acetylsulfanylpropanoylamino)-2-oxopentyl] 2,6-dichlorobenzoate;S-[3-[[(3S)-1-chloro-2-oxopentan-3-yl]amino]-3-oxopropyl] ethanethioate;2,6-dichlorobenzoic acid
CID 158035389
5-(2,6-dichlorobenzoyl)oxy-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid
CID 22094390
(3S)-5-(2,6-dichlorobenzoyl)oxy-4-oxo-3-[[2-[(3S)-1,6,8-trimethyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]pentanoic acid;[(3S)-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxo-3-[[2-[(3S)-1,6,8-trimethyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]pentyl] 2,6-dichlorobenzoate
CID 90957309
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,6-dichlorobenzoate
CID 2645609
1-(2,6-dichlorophenyl)-2-methylpentane-1,4-dione
CID 64706690
(3-methyl-2-oxobutyl) 2-chloro-6-hydroxybenzoate
CID 166494803

Frequently Asked Questions

What is the IUPAC name of (3S)-5-(2,6-dichlorobenzoyl)oxy-3-[2-[6-methyl-3-(methylamino)-2-oxo-1-pyridinyl]propanoylamino]-4-oxopentanoic acid;[(3S)-3-[2-[6-methyl-3-(methylamino)-2-oxo-1-pyridinyl]propanoylamino]-2,5-dioxohexyl] 2,6-dichlorobenzoate?
The IUPAC name of (3S)-5-(2,6-dichlorobenzoyl)oxy-3-[2-[6-methyl-3-(methylamino)-2-oxo-1-pyridinyl]propanoylamino]-4-oxopentanoic acid;[(3S)-3-[2-[6-methyl-3-(methylamino)-2-oxo-1-pyridinyl]propanoylamino]-2,5-dioxohexyl] 2,6-dichlorobenzoate (CID 54432987) is (3S)-5-(2,6-dichlorobenzoyl)oxy-3-[2-[6-methyl-3-(methylamino)-2-oxo-1-pyridinyl]propanoylamino]-4-oxopentanoic acid;[(3S)-3-[2-[6-methyl-3-(methylamino)-2-oxo-1-pyridinyl]propanoylamino]-2,5-dioxohexyl] 2,6-dichlorobenzoate.
What is the SMILES notation for (3S)-5-(2,6-dichlorobenzoyl)oxy-3-[2-[6-methyl-3-(methylamino)-2-oxo-1-pyridinyl]propanoylamino]-4-oxopentanoic acid;[(3S)-3-[2-[6-methyl-3-(methylamino)-2-oxo-1-pyridinyl]propanoylamino]-2,5-dioxohexyl] 2,6-dichlorobenzoate?
The canonical SMILES for (3S)-5-(2,6-dichlorobenzoyl)oxy-3-[2-[6-methyl-3-(methylamino)-2-oxo-1-pyridinyl]propanoylamino]-4-oxopentanoic acid;[(3S)-3-[2-[6-methyl-3-(methylamino)-2-oxo-1-pyridinyl]propanoylamino]-2,5-dioxohexyl] 2,6-dichlorobenzoate is CNc1ccc(C)n(C(C)C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c2c(Cl)cccc2Cl)c1=O.CNc1ccc(C)n(C(C)C(=O)N[C@@H](CC(C)=O)C(=O)COC(=O)c2c(Cl)cccc2Cl)c1=O.
What is the InChIKey of (3S)-5-(2,6-dichlorobenzoyl)oxy-3-[2-[6-methyl-3-(methylamino)-2-oxo-1-pyridinyl]propanoylamino]-4-oxopentanoic acid;[(3S)-3-[2-[6-methyl-3-(methylamino)-2-oxo-1-pyridinyl]propanoylamino]-2,5-dioxohexyl] 2,6-dichlorobenzoate?
The InChIKey is WIUWDFZNCLARHB-YZUBTYAFSA-N. The full InChI is InChI=1S/C23H25Cl2N3O6.C22H23Cl2N3O7/c1-12-8-9-17(26-4)22(32)28(12)14(3)21(31)27-18(10-13(2)29)19(30)11-34-23(33)20-15(24)6-5-7-16(20)25;1-11-7-8-15(25-3)21(32)27(11)12(2)20(31)26-16(9-18(29)30)17(28)10-34-22(33)19-13(23)5-4-6-14(19)24/h5-9,14,18,26H,10-11H2,1-4H3,(H,27,31);4-8,12,16,25H,9-10H2,1-3H3,(H,26,31)(H,29,30)/t14?,18-;12?,16-/m00/s1.
What are the key properties of (3S)-5-(2,6-dichlorobenzoyl)oxy-3-[2-[6-methyl-3-(methylamino)-2-oxo-1-pyridinyl]propanoylamino]-4-oxopentanoic acid;[(3S)-3-[2-[6-methyl-3-(methylamino)-2-oxo-1-pyridinyl]propanoylamino]-2,5-dioxohexyl] 2,6-dichlorobenzoate?
(3S)-5-(2,6-dichlorobenzoyl)oxy-3-[2-[6-methyl-3-(methylamino)-2-oxo-1-pyridinyl]propanoylamino]-4-oxopentanoic acid;[(3S)-3-[2-[6-methyl-3-(methylamino)-2-oxo-1-pyridinyl]propanoylamino]-2,5-dioxohexyl] 2,6-dichlorobenzoate has a molecular weight of 1022.72 g/mol, XLogP of 5.41, 20 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-(2,6-dichlorobenzoyl)oxy-3-[2-[6-methyl-3-(methylamino)-2-oxo-1-pyridinyl]propanoylamino]-4-oxopentanoic acid;[(3S)-3-[2-[6-methyl-3-(methylamino)-2-oxo-1-pyridinyl]propanoylamino]-2,5-dioxohexyl] 2,6-dichlorobenzoate is sourced from PubChem (CID 54432987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).