methyl 4-[[4-methyl-1-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxo-3-sulfanylbutanoate

C21H31N3O5S — CID 18325205

IUPACmethyl 4-[[4-methyl-1-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxo-3-sulfanylbutanoate
SMILESCNC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(S)CC(=O)OC
InChIInChI=1S/C21H31N3O5S/c1-13(2)10-15(24-21(28)17(30)12-18(25)29-4)20(27)23-16(19(26)22-3)11-14-8-6-5-7-9-14/h5-9,13,15-17,30H,10-12H2,1-4H3,(H,22,26)(H,23,27)(H,24,28)
InChIKeyMUNSQJVBTQYUIJ-UHFFFAOYSA-N
MW437.56 g/mol
LogP0.85
Rot. Bonds11

About methyl 4-[[4-methyl-1-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxo-3-sulfanylbutanoate

methyl 4-[[4-methyl-1-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxo-3-sulfanylbutanoate (PubChem CID 18325205) has the molecular formula C21H31N3O5S and a molecular weight of 437.56 g/mol. Its IUPAC name is methyl 4-[[4-methyl-1-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxo-3-sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 4-[[4-methyl-1-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxo-3-sulfanylbutanoate
PubChem CID18325205
Molecular FormulaC21H31N3O5S
Molecular Weight437.56 g/mol
Exact Mass437.20
IUPAC Namemethyl 4-[[4-methyl-1-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxo-3-sulfanylbutanoate
SMILESCNC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(S)CC(=O)OC
InChIInChI=1S/C21H31N3O5S/c1-13(2)10-15(24-21(28)17(30)12-18(25)29-4)20(27)23-16(19(26)22-3)11-14-8-6-5-7-9-14/h5-9,13,15-17,30H,10-12H2,1-4H3,(H,22,26)(H,23,27)(H,24,28)
InChIKeyMUNSQJVBTQYUIJ-UHFFFAOYSA-N
XLogP0.85
TPSA113.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze methyl 4-[[4-methyl-1-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxo-3-sulfanylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (3S,4S)-6-methyl-4-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-sulfanylheptanoate
CID 10453253
(2S)-2-[(5-acetamido-2-sulfanylpentanoyl)amino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 18395614
(2S)-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-[(2-phenylethanethioyl)amino]pentanamide
CID 18394512
2-amino-4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 21262270
(2S)-2-amino-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 18394511
(2R)-4-methyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]pentanoic acid
CID 87903352
methyl (2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate
CID 159611704
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 100988168
4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-[(2-sulfanylphenyl)methyl]pentanamide
CID 73081829
2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 71463173
2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 18237942
(2S)-4-methyl-2-(methylamino)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]pentanamide
CID 122429933

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-methyl-1-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxo-3-sulfanylbutanoate?
The IUPAC name of methyl 4-[[4-methyl-1-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxo-3-sulfanylbutanoate (CID 18325205) is methyl 4-[[4-methyl-1-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxo-3-sulfanylbutanoate.
What is the SMILES notation for methyl 4-[[4-methyl-1-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxo-3-sulfanylbutanoate?
The canonical SMILES for methyl 4-[[4-methyl-1-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxo-3-sulfanylbutanoate is CNC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(S)CC(=O)OC.
What is the InChIKey of methyl 4-[[4-methyl-1-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxo-3-sulfanylbutanoate?
The InChIKey is MUNSQJVBTQYUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O5S/c1-13(2)10-15(24-21(28)17(30)12-18(25)29-4)20(27)23-16(19(26)22-3)11-14-8-6-5-7-9-14/h5-9,13,15-17,30H,10-12H2,1-4H3,(H,22,26)(H,23,27)(H,24,28).
What are the key properties of methyl 4-[[4-methyl-1-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxo-3-sulfanylbutanoate?
methyl 4-[[4-methyl-1-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxo-3-sulfanylbutanoate has a molecular weight of 437.56 g/mol, XLogP of 0.85, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-methyl-1-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxo-3-sulfanylbutanoate is sourced from PubChem (CID 18325205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).