methyl 6-[[(2S,5R)-6-[3-(chloromethyl)-5-(hydroxymethyl)anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate

C22H31ClN2O6 — CID 158182511

IUPACmethyl 6-[[(2S,5R)-6-[3-(chloromethyl)-5-(hydroxymethyl)anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate
SMILESCOC(=O)CCCCC(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=O)Nc1cc(CO)cc(CCl)c1
InChIInChI=1S/C22H31ClN2O6/c1-14(22(30)25-18-10-16(12-23)9-17(11-18)13-26)8-19(27)15(2)24-20(28)6-4-5-7-21(29)31-3/h9-11,14-15,26H,4-8,12-13H2,1-3H3,(H,24,28)(H,25,30)/t14-,15+/m1/s1
InChIKeyUWONWOJDLOPQCZ-CABCVRRESA-N
MW454.95 g/mol
LogP2.69
Rot. Bonds13

About methyl 6-[[(2S,5R)-6-[3-(chloromethyl)-5-(hydroxymethyl)anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate

methyl 6-[[(2S,5R)-6-[3-(chloromethyl)-5-(hydroxymethyl)anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate (PubChem CID 158182511) has the molecular formula C22H31ClN2O6 and a molecular weight of 454.95 g/mol. Its IUPAC name is methyl 6-[[(2S,5R)-6-[3-(chloromethyl)-5-(hydroxymethyl)anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate.

Molecular Properties

Compound Namemethyl 6-[[(2S,5R)-6-[3-(chloromethyl)-5-(hydroxymethyl)anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate
PubChem CID158182511
Molecular FormulaC22H31ClN2O6
Molecular Weight454.95 g/mol
Exact Mass454.19
IUPAC Namemethyl 6-[[(2S,5R)-6-[3-(chloromethyl)-5-(hydroxymethyl)anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate
SMILESCOC(=O)CCCCC(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=O)Nc1cc(CO)cc(CCl)c1
InChIInChI=1S/C22H31ClN2O6/c1-14(22(30)25-18-10-16(12-23)9-17(11-18)13-26)8-19(27)15(2)24-20(28)6-4-5-7-21(29)31-3/h9-11,14-15,26H,4-8,12-13H2,1-3H3,(H,24,28)(H,25,30)/t14-,15+/m1/s1
InChIKeyUWONWOJDLOPQCZ-CABCVRRESA-N
XLogP2.69
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.95
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 6-[[(2S,5R)-6-[3-(chloromethyl)-5-(hydroxymethyl)anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-[[(2S)-1-[[(2R)-1-[3,5-bis(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate
CID 118928103
methyl 6-[[(2S)-1-[3,5-bis(hydroxymethyl)anilino]-1-oxopropan-2-yl]carbamoylamino]-6-oxohexanoate
CID 130333043
methyl 6-[[2-[[2-[[2-[3,5-bis(hydroxymethyl)anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexanoate
CID 118928031
tert-butyl (2S,5S)-5-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-4-oxohexanoate
CID 157455298
methyl 6-[[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate;methyl 6-[[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(hydroxymethyl)anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate
CID 158826371
methyl 6-[[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(methylsulfonyloxymethyl)anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate
CID 158159981
N-[3-(hydroxymethyl)-5-(methoxymethyl)phenyl]-2-(methylamino)propanamide
CID 126497094
methyl 6-[[1-[[1-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]methyl]-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate
CID 146613550
(12aS)-9-hydroxy-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;methyl 6-[[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate;methyl 6-[[(2S,5R)-6-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-(chloromethyl)anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate
CID 159957735
methyl 8-oxo-8-(3-oxobutan-2-ylamino)octanoate
CID 167554716
methyl 6-[[(2S)-1-[[(2R)-1-[3-hydroxy-5-(hydroxymethyl)anilino]but-3-en-2-yl]amino]-1-oxobut-3-en-2-yl]amino]-6-oxohexanoate
CID 146653390
2-[[2-[(6-methoxy-6-oxohexanoyl)amino]acetyl]amino]propanoic acid
CID 146653603

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(2S,5R)-6-[3-(chloromethyl)-5-(hydroxymethyl)anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate?
The IUPAC name of methyl 6-[[(2S,5R)-6-[3-(chloromethyl)-5-(hydroxymethyl)anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate (CID 158182511) is methyl 6-[[(2S,5R)-6-[3-(chloromethyl)-5-(hydroxymethyl)anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate.
What is the SMILES notation for methyl 6-[[(2S,5R)-6-[3-(chloromethyl)-5-(hydroxymethyl)anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate?
The canonical SMILES for methyl 6-[[(2S,5R)-6-[3-(chloromethyl)-5-(hydroxymethyl)anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate is COC(=O)CCCCC(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=O)Nc1cc(CO)cc(CCl)c1.
What is the InChIKey of methyl 6-[[(2S,5R)-6-[3-(chloromethyl)-5-(hydroxymethyl)anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate?
The InChIKey is UWONWOJDLOPQCZ-CABCVRRESA-N. The full InChI is InChI=1S/C22H31ClN2O6/c1-14(22(30)25-18-10-16(12-23)9-17(11-18)13-26)8-19(27)15(2)24-20(28)6-4-5-7-21(29)31-3/h9-11,14-15,26H,4-8,12-13H2,1-3H3,(H,24,28)(H,25,30)/t14-,15+/m1/s1.
What are the key properties of methyl 6-[[(2S,5R)-6-[3-(chloromethyl)-5-(hydroxymethyl)anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate?
methyl 6-[[(2S,5R)-6-[3-(chloromethyl)-5-(hydroxymethyl)anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate has a molecular weight of 454.95 g/mol, XLogP of 2.69, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(2S,5R)-6-[3-(chloromethyl)-5-(hydroxymethyl)anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate is sourced from PubChem (CID 158182511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).