dimethyl 2-[4-[[(2S)-3-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]butan-2-yl]amino]-4-oxobutyl]propanedioate

C23H32N2O7 — CID 56836254

IUPACdimethyl 2-[4-[[(2S)-3-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]butan-2-yl]amino]-4-oxobutyl]propanedioate
SMILESCOC(=O)C(CCCC(=O)N[C@H](C(=O)NC(C=O)Cc1ccccc1)C(C)C)C(=O)OC
InChIInChI=1S/C23H32N2O7/c1-15(2)20(21(28)24-17(14-26)13-16-9-6-5-7-10-16)25-19(27)12-8-11-18(22(29)31-3)23(30)32-4/h5-7,9-10,14-15,17-18,20H,8,11-13H2,1-4H3,(H,24,28)(H,25,27)/t17?,20-/m0/s1
InChIKeyIIDUGTGTCIGBNL-OZBJMMHXSA-N
MW448.52 g/mol
LogP1.19
Rot. Bonds13

About dimethyl 2-[4-[[(2S)-3-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]butan-2-yl]amino]-4-oxobutyl]propanedioate

dimethyl 2-[4-[[(2S)-3-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]butan-2-yl]amino]-4-oxobutyl]propanedioate (PubChem CID 56836254) has the molecular formula C23H32N2O7 and a molecular weight of 448.52 g/mol. Its IUPAC name is dimethyl 2-[4-[[(2S)-3-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]butan-2-yl]amino]-4-oxobutyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[4-[[(2S)-3-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]butan-2-yl]amino]-4-oxobutyl]propanedioate
PubChem CID56836254
Molecular FormulaC23H32N2O7
Molecular Weight448.52 g/mol
Exact Mass448.22
IUPAC Namedimethyl 2-[4-[[(2S)-3-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]butan-2-yl]amino]-4-oxobutyl]propanedioate
SMILESCOC(=O)C(CCCC(=O)N[C@H](C(=O)NC(C=O)Cc1ccccc1)C(C)C)C(=O)OC
InChIInChI=1S/C23H32N2O7/c1-15(2)20(21(28)24-17(14-26)13-16-9-6-5-7-10-16)25-19(27)12-8-11-18(22(29)31-3)23(30)32-4/h5-7,9-10,14-15,17-18,20H,8,11-13H2,1-4H3,(H,24,28)(H,25,27)/t17?,20-/m0/s1
InChIKeyIIDUGTGTCIGBNL-OZBJMMHXSA-N
XLogP1.19
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl 2-[4-[[(2S)-3-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]butan-2-yl]amino]-4-oxobutyl]propanedioate with MolForge

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Related Compounds

methyl 5-[[(2S)-3-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]butan-2-yl]amino]-5-oxopentanoate
CID 56836252
methyl 6-[[(2S)-3-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]butan-2-yl]amino]-6-oxohexanoate
CID 56836251
(2S)-2-[3-(4-fluorophenyl)propanoylamino]-3-methyl-N-(1-oxo-3-phenylpropan-2-yl)butanamide
CID 87133874
methyl 2-[2-[2-[2-[[(2S)-3-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]butan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetate
CID 56836474
methyl 6-[[(2S)-1-[[1-(4-methoxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate
CID 88564812
(2S,3S)-2-[(2-aminoacetyl)amino]-3-methyl-N-(1-oxo-3-phenylpropan-2-yl)pentanamide
CID 141392104
methyl 6-[[(2S)-1-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate
CID 56836775
phenyl N-[(2S)-1-[[1-(4-methoxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 56836695
N-[(2S)-1-oxo-3-phenylpropan-2-yl]tridecanamide
CID 54078231
N-[(2S)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 54543397
(2S)-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanamide
CID 123994187
(2S)-2-[[(2S)-3-methyl-2-(octanoylamino)butanoyl]amino]-3-phenylpropanoic acid
CID 139697253

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[4-[[(2S)-3-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]butan-2-yl]amino]-4-oxobutyl]propanedioate?
The IUPAC name of dimethyl 2-[4-[[(2S)-3-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]butan-2-yl]amino]-4-oxobutyl]propanedioate (CID 56836254) is dimethyl 2-[4-[[(2S)-3-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]butan-2-yl]amino]-4-oxobutyl]propanedioate.
What is the SMILES notation for dimethyl 2-[4-[[(2S)-3-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]butan-2-yl]amino]-4-oxobutyl]propanedioate?
The canonical SMILES for dimethyl 2-[4-[[(2S)-3-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]butan-2-yl]amino]-4-oxobutyl]propanedioate is COC(=O)C(CCCC(=O)N[C@H](C(=O)NC(C=O)Cc1ccccc1)C(C)C)C(=O)OC.
What is the InChIKey of dimethyl 2-[4-[[(2S)-3-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]butan-2-yl]amino]-4-oxobutyl]propanedioate?
The InChIKey is IIDUGTGTCIGBNL-OZBJMMHXSA-N. The full InChI is InChI=1S/C23H32N2O7/c1-15(2)20(21(28)24-17(14-26)13-16-9-6-5-7-10-16)25-19(27)12-8-11-18(22(29)31-3)23(30)32-4/h5-7,9-10,14-15,17-18,20H,8,11-13H2,1-4H3,(H,24,28)(H,25,27)/t17?,20-/m0/s1.
What are the key properties of dimethyl 2-[4-[[(2S)-3-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]butan-2-yl]amino]-4-oxobutyl]propanedioate?
dimethyl 2-[4-[[(2S)-3-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]butan-2-yl]amino]-4-oxobutyl]propanedioate has a molecular weight of 448.52 g/mol, XLogP of 1.19, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[4-[[(2S)-3-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]butan-2-yl]amino]-4-oxobutyl]propanedioate is sourced from PubChem (CID 56836254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).