methyl 3-[[(2R)-2-amino-3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]-3-oxopropyl]sulfanylmethyl]benzoate

C36H37N3O5S — CID 69265745

IUPACmethyl 3-[[(2R)-2-amino-3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]-3-oxopropyl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CSC[C@H](N)C(=O)NC(=O)[C@H](Cc2cccc(C)c2)NC(=O)C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C36H37N3O5S/c1-24-11-9-12-25(19-24)21-31(38-35(42)32(27-14-5-3-6-15-27)28-16-7-4-8-17-28)34(41)39-33(40)30(37)23-45-22-26-13-10-18-29(20-26)36(43)44-2/h3-20,30-32H,21-23,37H2,1-2H3,(H,38,42)(H,39,40,41)/t30-,31-/m0/s1
InChIKeyHNWDWUVJMJEVRE-CONSDPRKSA-N
MW623.77 g/mol
LogP4.54
Rot. Bonds13

About methyl 3-[[(2R)-2-amino-3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]-3-oxopropyl]sulfanylmethyl]benzoate

methyl 3-[[(2R)-2-amino-3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]-3-oxopropyl]sulfanylmethyl]benzoate (PubChem CID 69265745) has the molecular formula C36H37N3O5S and a molecular weight of 623.77 g/mol. Its IUPAC name is methyl 3-[[(2R)-2-amino-3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]-3-oxopropyl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(2R)-2-amino-3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]-3-oxopropyl]sulfanylmethyl]benzoate
PubChem CID69265745
Molecular FormulaC36H37N3O5S
Molecular Weight623.77 g/mol
Exact Mass623.25
IUPAC Namemethyl 3-[[(2R)-2-amino-3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]-3-oxopropyl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CSC[C@H](N)C(=O)NC(=O)[C@H](Cc2cccc(C)c2)NC(=O)C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C36H37N3O5S/c1-24-11-9-12-25(19-24)21-31(38-35(42)32(27-14-5-3-6-15-27)28-16-7-4-8-17-28)34(41)39-33(40)30(37)23-45-22-26-13-10-18-29(20-26)36(43)44-2/h3-20,30-32H,21-23,37H2,1-2H3,(H,38,42)(H,39,40,41)/t30-,31-/m0/s1
InChIKeyHNWDWUVJMJEVRE-CONSDPRKSA-N
XLogP4.54
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.77
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[(2R)-2-amino-3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]-3-oxopropyl]sulfanylmethyl]benzoate with MolForge

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Related Compounds

methyl (2S)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanoate
CID 6992952
3-[(4S)-4-cyano-4-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]butyl]benzoic acid
CID 11827945
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate
CID 14334485
(2R)-3-(3-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 163355440
methyl 3-(2-benzamido-3-ethoxy-3-oxopropyl)benzoate
CID 2801513
3-[[(2S)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methylsulfanyl]benzoic acid
CID 22951547
3-[(3S)-3-cyano-3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]propoxy]benzoic acid
CID 12968472
methyl 3-[(3-methylphenyl)methylsulfanyl]-2-(propan-2-ylamino)propanoate
CID 55113317
methyl 3-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate;hydrochloride
CID 69315585
methyl 3-(2-acetamido-3-methoxy-3-oxopropyl)benzoate
CID 14334484
methyl 3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanoate
CID 71944020
methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]benzoate
CID 14855901

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2R)-2-amino-3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]-3-oxopropyl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 3-[[(2R)-2-amino-3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]-3-oxopropyl]sulfanylmethyl]benzoate (CID 69265745) is methyl 3-[[(2R)-2-amino-3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]-3-oxopropyl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 3-[[(2R)-2-amino-3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]-3-oxopropyl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 3-[[(2R)-2-amino-3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]-3-oxopropyl]sulfanylmethyl]benzoate is COC(=O)c1cccc(CSC[C@H](N)C(=O)NC(=O)[C@H](Cc2cccc(C)c2)NC(=O)C(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of methyl 3-[[(2R)-2-amino-3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]-3-oxopropyl]sulfanylmethyl]benzoate?
The InChIKey is HNWDWUVJMJEVRE-CONSDPRKSA-N. The full InChI is InChI=1S/C36H37N3O5S/c1-24-11-9-12-25(19-24)21-31(38-35(42)32(27-14-5-3-6-15-27)28-16-7-4-8-17-28)34(41)39-33(40)30(37)23-45-22-26-13-10-18-29(20-26)36(43)44-2/h3-20,30-32H,21-23,37H2,1-2H3,(H,38,42)(H,39,40,41)/t30-,31-/m0/s1.
What are the key properties of methyl 3-[[(2R)-2-amino-3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]-3-oxopropyl]sulfanylmethyl]benzoate?
methyl 3-[[(2R)-2-amino-3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]-3-oxopropyl]sulfanylmethyl]benzoate has a molecular weight of 623.77 g/mol, XLogP of 4.54, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2R)-2-amino-3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]-3-oxopropyl]sulfanylmethyl]benzoate is sourced from PubChem (CID 69265745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).