methyl 1-[(2S)-2-[4-[[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-phenylacetyl]pyrrolidine-2-carboxylate

C31H38N6O6 — CID 10483548

IUPACmethyl 1-[(2S)-2-[4-[[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-phenylacetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)[C@H](c1ccccc1)n1cnc(NC(=O)[C@@H](COCc2ccccc2)NC(=O)C(C)(C)N)c1
InChIInChI=1S/C31H38N6O6/c1-31(2,32)30(41)34-23(19-43-18-21-11-6-4-7-12-21)27(38)35-25-17-36(20-33-25)26(22-13-8-5-9-14-22)28(39)37-16-10-15-24(37)29(40)42-3/h4-9,11-14,17,20,23-24,26H,10,15-16,18-19,32H2,1-3H3,(H,34,41)(H,35,38)/t23-,24?,26+/m1/s1
InChIKeyAWAVOHNAGMMADB-ONEXVHNNSA-N
MW590.68 g/mol
LogP2.01
Rot. Bonds12

About methyl 1-[(2S)-2-[4-[[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-phenylacetyl]pyrrolidine-2-carboxylate

methyl 1-[(2S)-2-[4-[[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-phenylacetyl]pyrrolidine-2-carboxylate (PubChem CID 10483548) has the molecular formula C31H38N6O6 and a molecular weight of 590.68 g/mol. Its IUPAC name is methyl 1-[(2S)-2-[4-[[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-phenylacetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2S)-2-[4-[[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-phenylacetyl]pyrrolidine-2-carboxylate
PubChem CID10483548
Molecular FormulaC31H38N6O6
Molecular Weight590.68 g/mol
Exact Mass590.29
IUPAC Namemethyl 1-[(2S)-2-[4-[[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-phenylacetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)[C@H](c1ccccc1)n1cnc(NC(=O)[C@@H](COCc2ccccc2)NC(=O)C(C)(C)N)c1
InChIInChI=1S/C31H38N6O6/c1-31(2,32)30(41)34-23(19-43-18-21-11-6-4-7-12-21)27(38)35-25-17-36(20-33-25)26(22-13-8-5-9-14-22)28(39)37-16-10-15-24(37)29(40)42-3/h4-9,11-14,17,20,23-24,26H,10,15-16,18-19,32H2,1-3H3,(H,34,41)(H,35,38)/t23-,24?,26+/m1/s1
InChIKeyAWAVOHNAGMMADB-ONEXVHNNSA-N
XLogP2.01
TPSA157.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.68
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 1-[(2S)-2-[4-[[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-phenylacetyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

methyl (2R)-1-[2-[4-[[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-phenylacetyl]pyrrolidine-2-carboxylate
CID 163437871
methyl (2R)-1-[2-[4-[[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-(4-methoxyphenyl)acetyl]pyrrolidine-2-carboxylate;dihydrochloride
CID 169431305
methyl 1-[2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-phenylacetyl]pyrrolidine-2-carboxylate
CID 20711275
2-amino-2-methyl-N-[1-oxo-1-[[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide
CID 20711058
2-amino-N-[1-[[1-[2-(4-methoxypiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
CID 20711024
2-amino-N-[(2R)-1-[[1-[2-(4-hydroxypiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
CID 59976157
2-amino-N-[(2R)-1-[[1-[2-(azocan-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;sulfane;dihydrochloride
CID 158468349
2-amino-N-[1-[[1-[2-(3,3-dimethylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
CID 20710988
benzyl 2-[4-[[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-phenylacetate
CID 59103089
2-amino-2-methyl-N-[(2R)-1-[[1-(2-morpholin-4-yl-2-oxo-1-phenylethyl)imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]propanamide
CID 58583537
2-amino-2-methyl-N-[1-[[1-[1-(4-methylphenyl)-2-oxo-2-pyrrolidin-1-ylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]propanamide
CID 20711063
2-amino-2-methyl-N-[(2R)-1-oxo-1-[[1-[2-oxo-1-phenyl-2-(4-propylpiperidin-1-yl)ethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide;dihydrochloride
CID 159609410

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2S)-2-[4-[[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-phenylacetyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[(2S)-2-[4-[[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-phenylacetyl]pyrrolidine-2-carboxylate (CID 10483548) is methyl 1-[(2S)-2-[4-[[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-phenylacetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[(2S)-2-[4-[[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-phenylacetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[(2S)-2-[4-[[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-phenylacetyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)[C@H](c1ccccc1)n1cnc(NC(=O)[C@@H](COCc2ccccc2)NC(=O)C(C)(C)N)c1.
What is the InChIKey of methyl 1-[(2S)-2-[4-[[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-phenylacetyl]pyrrolidine-2-carboxylate?
The InChIKey is AWAVOHNAGMMADB-ONEXVHNNSA-N. The full InChI is InChI=1S/C31H38N6O6/c1-31(2,32)30(41)34-23(19-43-18-21-11-6-4-7-12-21)27(38)35-25-17-36(20-33-25)26(22-13-8-5-9-14-22)28(39)37-16-10-15-24(37)29(40)42-3/h4-9,11-14,17,20,23-24,26H,10,15-16,18-19,32H2,1-3H3,(H,34,41)(H,35,38)/t23-,24?,26+/m1/s1.
What are the key properties of methyl 1-[(2S)-2-[4-[[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-phenylacetyl]pyrrolidine-2-carboxylate?
methyl 1-[(2S)-2-[4-[[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-phenylacetyl]pyrrolidine-2-carboxylate has a molecular weight of 590.68 g/mol, XLogP of 2.01, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2S)-2-[4-[[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-phenylacetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 10483548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).