2-amino-N-[(2R)-1-[[1-(2,2-diphenylethyl)imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide

C31H35N5O3 — CID 59976005

IUPAC2-amino-N-[(2R)-1-[[1-(2,2-diphenylethyl)imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
SMILESCC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)Nc1cn(CC(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C31H35N5O3/c1-31(2,32)30(38)34-27(21-39-20-23-12-6-3-7-13-23)29(37)35-28-19-36(22-33-28)18-26(24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,19,22,26-27H,18,20-21,32H2,1-2H3,(H,34,38)(H,35,37)/t27-/m1/s1
InChIKeyVOMHOLYRPDXTPZ-HHHXNRCGSA-N
MW525.65 g/mol
LogP4.09
Rot. Bonds12

About 2-amino-N-[(2R)-1-[[1-(2,2-diphenylethyl)imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide

2-amino-N-[(2R)-1-[[1-(2,2-diphenylethyl)imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide (PubChem CID 59976005) has the molecular formula C31H35N5O3 and a molecular weight of 525.65 g/mol. Its IUPAC name is 2-amino-N-[(2R)-1-[[1-(2,2-diphenylethyl)imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-amino-N-[(2R)-1-[[1-(2,2-diphenylethyl)imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
PubChem CID59976005
Molecular FormulaC31H35N5O3
Molecular Weight525.65 g/mol
Exact Mass525.27
IUPAC Name2-amino-N-[(2R)-1-[[1-(2,2-diphenylethyl)imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
SMILESCC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)Nc1cn(CC(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C31H35N5O3/c1-31(2,32)30(38)34-27(21-39-20-23-12-6-3-7-13-23)29(37)35-28-19-36(22-33-28)18-26(24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,19,22,26-27H,18,20-21,32H2,1-2H3,(H,34,38)(H,35,37)/t27-/m1/s1
InChIKeyVOMHOLYRPDXTPZ-HHHXNRCGSA-N
XLogP4.09
TPSA111.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2R)-1-[[1-(2,2-diphenylethyl)imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide?
The IUPAC name of 2-amino-N-[(2R)-1-[[1-(2,2-diphenylethyl)imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide (CID 59976005) is 2-amino-N-[(2R)-1-[[1-(2,2-diphenylethyl)imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide.
What is the SMILES notation for 2-amino-N-[(2R)-1-[[1-(2,2-diphenylethyl)imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide?
The canonical SMILES for 2-amino-N-[(2R)-1-[[1-(2,2-diphenylethyl)imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide is CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)Nc1cn(CC(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of 2-amino-N-[(2R)-1-[[1-(2,2-diphenylethyl)imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide?
The InChIKey is VOMHOLYRPDXTPZ-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H35N5O3/c1-31(2,32)30(38)34-27(21-39-20-23-12-6-3-7-13-23)29(37)35-28-19-36(22-33-28)18-26(24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,19,22,26-27H,18,20-21,32H2,1-2H3,(H,34,38)(H,35,37)/t27-/m1/s1.
What are the key properties of 2-amino-N-[(2R)-1-[[1-(2,2-diphenylethyl)imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide?
2-amino-N-[(2R)-1-[[1-(2,2-diphenylethyl)imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide has a molecular weight of 525.65 g/mol, XLogP of 4.09, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(2R)-1-[[1-(2,2-diphenylethyl)imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 59976005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).