methyl 3-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]benzoate

C33H39N5O7S — CID 54547418

IUPACmethyl 3-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(N(C(=O)CNC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@@H](Cc2ccccc2)C(N)=O)c1
InChIInChI=1S/C33H39N5O7S/c1-45-33(44)23-9-6-10-24(19-23)38(28(30(35)41)18-21-7-4-3-5-8-21)29(40)20-36-32(43)27(15-16-46-2)37-31(42)26(34)17-22-11-13-25(39)14-12-22/h3-14,19,26-28,39H,15-18,20,34H2,1-2H3,(H2,35,41)(H,36,43)(H,37,42)/t26-,27+,28-/m0/s1
InChIKeyZHMOAFZKEOCUKE-IARZGTGTSA-N
MW649.77 g/mol
LogP1.53
Rot. Bonds16

About methyl 3-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]benzoate

methyl 3-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]benzoate (PubChem CID 54547418) has the molecular formula C33H39N5O7S and a molecular weight of 649.77 g/mol. Its IUPAC name is methyl 3-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]benzoate
PubChem CID54547418
Molecular FormulaC33H39N5O7S
Molecular Weight649.77 g/mol
Exact Mass649.26
IUPAC Namemethyl 3-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(N(C(=O)CNC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@@H](Cc2ccccc2)C(N)=O)c1
InChIInChI=1S/C33H39N5O7S/c1-45-33(44)23-9-6-10-24(19-23)38(28(30(35)41)18-21-7-4-3-5-8-21)29(40)20-36-32(43)27(15-16-46-2)37-31(42)26(34)17-22-11-13-25(39)14-12-22/h3-14,19,26-28,39H,15-18,20,34H2,1-2H3,(H2,35,41)(H,36,43)(H,37,42)/t26-,27+,28-/m0/s1
InChIKeyZHMOAFZKEOCUKE-IARZGTGTSA-N
XLogP1.53
TPSA194.15 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.77
LogP ≤ 51.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze methyl 3-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-methylsulfanylbutanamide
CID 13174937
(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide
CID 71380468
(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[methyl-[(2S)-1-(3-methylsulfanylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-methylsulfanylbutanamide
CID 22810707
(2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide
CID 71308356
(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 54165474
(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5,5,5-trifluoropentanamide
CID 15024404
(2R)-N-[2-[2-adamantyl-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide;hydrochloride
CID 70479305
methyl 8-[[2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]octanoate;hydrate;hydrochloride
CID 70415192
methyl 7-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]heptanoate;hydrate;hydrochloride
CID 70413808
(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanyl-N-(3-phenylpropyl)butanamide;hydrate;hydrochloride
CID 70511677
(2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 10371137
6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoic acid
CID 19954923

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]benzoate (CID 54547418) is methyl 3-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]benzoate is COC(=O)c1cccc(N(C(=O)CNC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@@H](Cc2ccccc2)C(N)=O)c1.
What is the InChIKey of methyl 3-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]benzoate?
The InChIKey is ZHMOAFZKEOCUKE-IARZGTGTSA-N. The full InChI is InChI=1S/C33H39N5O7S/c1-45-33(44)23-9-6-10-24(19-23)38(28(30(35)41)18-21-7-4-3-5-8-21)29(40)20-36-32(43)27(15-16-46-2)37-31(42)26(34)17-22-11-13-25(39)14-12-22/h3-14,19,26-28,39H,15-18,20,34H2,1-2H3,(H2,35,41)(H,36,43)(H,37,42)/t26-,27+,28-/m0/s1.
What are the key properties of methyl 3-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]benzoate?
methyl 3-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]benzoate has a molecular weight of 649.77 g/mol, XLogP of 1.53, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]benzoate is sourced from PubChem (CID 54547418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).