methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-[[3-[(4-methyl-2-pyridinyl)methyl]benzoyl]amino]-5-oxohexanoate

C28H27Cl2N3O5 — CID 159130708

IUPACmethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-[[3-[(4-methyl-2-pyridinyl)methyl]benzoyl]amino]-5-oxohexanoate
SMILESCOC(=O)[C@H](CCC(=O)CNC(=O)c1cccc(Cc2cc(C)ccn2)c1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C28H27Cl2N3O5/c1-17-11-12-31-20(13-17)15-18-5-3-6-19(14-18)26(35)32-16-21(34)9-10-24(28(37)38-2)33-27(36)25-22(29)7-4-8-23(25)30/h3-8,11-14,24H,9-10,15-16H2,1-2H3,(H,32,35)(H,33,36)/t24-/m0/s1
InChIKeyZPRCWLQAVLZSHZ-DEOSSOPVSA-N
MW556.45 g/mol
LogP4.34
Rot. Bonds11

About methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-[[3-[(4-methyl-2-pyridinyl)methyl]benzoyl]amino]-5-oxohexanoate

methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-[[3-[(4-methyl-2-pyridinyl)methyl]benzoyl]amino]-5-oxohexanoate (PubChem CID 159130708) has the molecular formula C28H27Cl2N3O5 and a molecular weight of 556.45 g/mol. Its IUPAC name is methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-[[3-[(4-methyl-2-pyridinyl)methyl]benzoyl]amino]-5-oxohexanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-[[3-[(4-methyl-2-pyridinyl)methyl]benzoyl]amino]-5-oxohexanoate
PubChem CID159130708
Molecular FormulaC28H27Cl2N3O5
Molecular Weight556.45 g/mol
Exact Mass555.13
IUPAC Namemethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-[[3-[(4-methyl-2-pyridinyl)methyl]benzoyl]amino]-5-oxohexanoate
SMILESCOC(=O)[C@H](CCC(=O)CNC(=O)c1cccc(Cc2cc(C)ccn2)c1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C28H27Cl2N3O5/c1-17-11-12-31-20(13-17)15-18-5-3-6-19(14-18)26(35)32-16-21(34)9-10-24(28(37)38-2)33-27(36)25-22(29)7-4-8-23(25)30/h3-8,11-14,24H,9-10,15-16H2,1-2H3,(H,32,35)(H,33,36)/t24-/m0/s1
InChIKeyZPRCWLQAVLZSHZ-DEOSSOPVSA-N
XLogP4.34
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.45
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-[[3-[(4-methyl-2-pyridinyl)methyl]benzoyl]amino]-5-oxohexanoate with MolForge

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Related Compounds

methyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-5-oxo-6-[[3-(2,3,4,5-tetrahydropyridin-6-ylmethyl)benzoyl]amino]hexanoate
CID 157121603
methyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-6-[[3-[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylimino]-4-oxobutyl]benzoyl]amino]-5-oxohexanoate
CID 158512984
benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[[3-[(3,3-difluoro-4,5-dihydro-2H-pyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoate
CID 159821664
benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[[3-(5,6-dihydro-4H-1,3-oxazin-2-ylmethyl)benzoyl]amino]-5-oxohexanoate
CID 158497937
cyclopentyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-[[3-[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylimino]-4-oxobutyl]benzoyl]amino]-5-oxohexanoate
CID 158941441
methyl 2,3-bis[(2,6-dichlorobenzoyl)amino]propanoate
CID 139970116
methyl 2-[[3-(aminomethyl)benzoyl]amino]-4-methylpentanoate
CID 82546362
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]sulfanylbutanoate
CID 70122341
benzyl (2S)-2-amino-6-[[3-[(3,3-difluoro-4,5-dihydro-2H-pyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoate;benzyl (2S)-2-[[2,6-dichloro-4-(3H-isoindol-5-yl)benzoyl]amino]-6-[[3-[(3,3-difluoro-4,5-dihydro-2H-pyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoate;2,6-dichloro-4-(3H-isoindol-5-yl)benzoic acid
CID 159768748
methyl 2-[(2,6-dichlorobenzoyl)amino]pent-4-ynoate
CID 20610296
4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]benzoic acid;ethane
CID 143677069
(2S)-6-[[3-(2-amino-2-iminoethyl)benzoyl]amino]-2-[[2,6-dichloro-4-(4-fluorophenyl)benzoyl]amino]-5-oxohexanoic acid;2-(4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl (2S)-6-[[3-(2-amino-2-iminoethyl)benzoyl]amino]-2-[(4-bromo-2,6-dichlorobenzoyl)amino]-5-oxohexanoate;sulfane
CID 158979395

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-[[3-[(4-methyl-2-pyridinyl)methyl]benzoyl]amino]-5-oxohexanoate?
The IUPAC name of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-[[3-[(4-methyl-2-pyridinyl)methyl]benzoyl]amino]-5-oxohexanoate (CID 159130708) is methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-[[3-[(4-methyl-2-pyridinyl)methyl]benzoyl]amino]-5-oxohexanoate.
What is the SMILES notation for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-[[3-[(4-methyl-2-pyridinyl)methyl]benzoyl]amino]-5-oxohexanoate?
The canonical SMILES for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-[[3-[(4-methyl-2-pyridinyl)methyl]benzoyl]amino]-5-oxohexanoate is COC(=O)[C@H](CCC(=O)CNC(=O)c1cccc(Cc2cc(C)ccn2)c1)NC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-[[3-[(4-methyl-2-pyridinyl)methyl]benzoyl]amino]-5-oxohexanoate?
The InChIKey is ZPRCWLQAVLZSHZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H27Cl2N3O5/c1-17-11-12-31-20(13-17)15-18-5-3-6-19(14-18)26(35)32-16-21(34)9-10-24(28(37)38-2)33-27(36)25-22(29)7-4-8-23(25)30/h3-8,11-14,24H,9-10,15-16H2,1-2H3,(H,32,35)(H,33,36)/t24-/m0/s1.
What are the key properties of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-[[3-[(4-methyl-2-pyridinyl)methyl]benzoyl]amino]-5-oxohexanoate?
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-[[3-[(4-methyl-2-pyridinyl)methyl]benzoyl]amino]-5-oxohexanoate has a molecular weight of 556.45 g/mol, XLogP of 4.34, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-[[3-[(4-methyl-2-pyridinyl)methyl]benzoyl]amino]-5-oxohexanoate is sourced from PubChem (CID 159130708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).