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

C32H42Cl2N6O7 — CID 169431305

IUPACmethyl (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
SMILESCOC(=O)[C@H]1CCCN1C(=O)C(c1ccc(OC)cc1)n1cnc(NC(=O)[C@@H](COCc2ccccc2)NC(=O)C(C)(C)N)c1.Cl.Cl
InChIInChI=1S/C32H40N6O7.2ClH/c1-32(2,33)31(42)35-24(19-45-18-21-9-6-5-7-10-21)28(39)36-26-17-37(20-34-26)27(22-12-14-23(43-3)15-13-22)29(40)38-16-8-11-25(38)30(41)44-4;;/h5-7,9-10,12-15,17,20,24-25,27H,8,11,16,18-19,33H2,1-4H3,(H,35,42)(H,36,39);2*1H/t24-,25-,27?;;/m1../s1
InChIKeyUMMLEBYHXIQBRW-FEODBPDGSA-N
MW693.63 g/mol
LogP2.87
Rot. Bonds13

About 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

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 (PubChem CID 169431305) has the molecular formula C32H42Cl2N6O7 and a molecular weight of 693.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID169431305
Molecular FormulaC32H42Cl2N6O7
Molecular Weight693.63 g/mol
Exact Mass692.25
IUPAC Namemethyl (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
SMILESCOC(=O)[C@H]1CCCN1C(=O)C(c1ccc(OC)cc1)n1cnc(NC(=O)[C@@H](COCc2ccccc2)NC(=O)C(C)(C)N)c1.Cl.Cl
InChIInChI=1S/C32H40N6O7.2ClH/c1-32(2,33)31(42)35-24(19-45-18-21-9-6-5-7-10-21)28(39)36-26-17-37(20-34-26)27(22-12-14-23(43-3)15-13-22)29(40)38-16-8-11-25(38)30(41)44-4;;/h5-7,9-10,12-15,17,20,24-25,27H,8,11,16,18-19,33H2,1-4H3,(H,35,42)(H,36,39);2*1H/t24-,25-,27?;;/m1../s1
InChIKeyUMMLEBYHXIQBRW-FEODBPDGSA-N
XLogP2.87
TPSA167.11 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.63
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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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 1-[(2S)-2-[4-[[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-phenylacetyl]pyrrolidine-2-carboxylate
CID 10483548
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-N-[(2R)-1-[[1-[2-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;dihydrochloride
CID 169423889
2-amino-2-methyl-N-[(2R)-1-[[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-(4-phenoxyphenyl)ethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]propanamide
CID 59975901
2-amino-N-[(2R)-1-[[1-[1-(4-ethoxyphenyl)-2-oxo-2-pyrrolidin-1-ylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;dihydrochloride
CID 169432141
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-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-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-[(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-2-methyl-N-[1-[[1-[1-(4-methylphenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]propanamide
CID 20711034

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H]1CCCN1C(=O)C(c1ccc(OC)cc1)n1cnc(NC(=O)[C@@H](COCc2ccccc2)NC(=O)C(C)(C)N)c1.Cl.Cl.
What is the InChIKey of 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?
The InChIKey is UMMLEBYHXIQBRW-FEODBPDGSA-N. The full InChI is InChI=1S/C32H40N6O7.2ClH/c1-32(2,33)31(42)35-24(19-45-18-21-9-6-5-7-10-21)28(39)36-26-17-37(20-34-26)27(22-12-14-23(43-3)15-13-22)29(40)38-16-8-11-25(38)30(41)44-4;;/h5-7,9-10,12-15,17,20,24-25,27H,8,11,16,18-19,33H2,1-4H3,(H,35,42)(H,36,39);2*1H/t24-,25-,27?;;/m1../s1.
What are the key properties of 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?
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 has a molecular weight of 693.63 g/mol, XLogP of 2.87, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169431305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).