2-amino-2-methyl-N-[1-oxo-3-phenylmethoxy-1-[[1-[[2-(pyrrolidine-1-carbonyl)phenyl]methyl]imidazol-4-yl]amino]propan-2-yl]propanamide

C29H36N6O4 — CID 20711073

IUPAC2-amino-2-methyl-N-[1-oxo-3-phenylmethoxy-1-[[1-[[2-(pyrrolidine-1-carbonyl)phenyl]methyl]imidazol-4-yl]amino]propan-2-yl]propanamide
SMILESCC(C)(N)C(=O)NC(COCc1ccccc1)C(=O)Nc1cn(Cc2ccccc2C(=O)N2CCCC2)cn1
InChIInChI=1S/C29H36N6O4/c1-29(2,30)28(38)32-24(19-39-18-21-10-4-3-5-11-21)26(36)33-25-17-34(20-31-25)16-22-12-6-7-13-23(22)27(37)35-14-8-9-15-35/h3-7,10-13,17,20,24H,8-9,14-16,18-19,30H2,1-2H3,(H,32,38)(H,33,36)
InChIKeyPFNABNBWVZLPQK-UHFFFAOYSA-N
MW532.65 g/mol
LogP2.54
Rot. Bonds11

About 2-amino-2-methyl-N-[1-oxo-3-phenylmethoxy-1-[[1-[[2-(pyrrolidine-1-carbonyl)phenyl]methyl]imidazol-4-yl]amino]propan-2-yl]propanamide

2-amino-2-methyl-N-[1-oxo-3-phenylmethoxy-1-[[1-[[2-(pyrrolidine-1-carbonyl)phenyl]methyl]imidazol-4-yl]amino]propan-2-yl]propanamide (PubChem CID 20711073) has the molecular formula C29H36N6O4 and a molecular weight of 532.65 g/mol. Its IUPAC name is 2-amino-2-methyl-N-[1-oxo-3-phenylmethoxy-1-[[1-[[2-(pyrrolidine-1-carbonyl)phenyl]methyl]imidazol-4-yl]amino]propan-2-yl]propanamide.

Molecular Properties

Compound Name2-amino-2-methyl-N-[1-oxo-3-phenylmethoxy-1-[[1-[[2-(pyrrolidine-1-carbonyl)phenyl]methyl]imidazol-4-yl]amino]propan-2-yl]propanamide
PubChem CID20711073
Molecular FormulaC29H36N6O4
Molecular Weight532.65 g/mol
Exact Mass532.28
IUPAC Name2-amino-2-methyl-N-[1-oxo-3-phenylmethoxy-1-[[1-[[2-(pyrrolidine-1-carbonyl)phenyl]methyl]imidazol-4-yl]amino]propan-2-yl]propanamide
SMILESCC(C)(N)C(=O)NC(COCc1ccccc1)C(=O)Nc1cn(Cc2ccccc2C(=O)N2CCCC2)cn1
InChIInChI=1S/C29H36N6O4/c1-29(2,30)28(38)32-24(19-39-18-21-10-4-3-5-11-21)26(36)33-25-17-34(20-31-25)16-22-12-6-7-13-23(22)27(37)35-14-8-9-15-35/h3-7,10-13,17,20,24H,8-9,14-16,18-19,30H2,1-2H3,(H,32,38)(H,33,36)
InChIKeyPFNABNBWVZLPQK-UHFFFAOYSA-N
XLogP2.54
TPSA131.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.65
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[4-[[2-butyl-5-[(Z)-(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]phenyl]benzoate
CID 10324179
methyl 2-[4-[[2-butyl-5-[(E)-(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]phenyl]benzoate
CID 10006693
(2S)-1-imidazol-1-yl-3-phenylmethoxy-2-(tritylamino)propan-1-one
CID 11123769
N-[1-[[1-[[1-[2-(dimethylamino)-1-(4-fluorophenyl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-methylboronamidic acid
CID 20710746
2-[2-Fluoro-4-(trifluoromethyl)phenyl]-2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]acetic acid
CID 20710844
2-[4-[[2-[[2-Methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid
CID 20710848
2-(3,4-Difluorophenyl)-2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]acetic acid
CID 20710849
2-[4-[[2-[[2-Methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 20710853
2-[4-[[2-[[2-Methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 20710860
2-amino-N-[1-[[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
CID 20710944
2-amino-N-[1-[[1-[1-(2-fluorophenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
CID 20710945
2-amino-N-[1-[[1-[1-(4-fluorophenyl)-2-oxo-2-pyrrolidin-1-ylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
CID 20710963

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-N-[1-oxo-3-phenylmethoxy-1-[[1-[[2-(pyrrolidine-1-carbonyl)phenyl]methyl]imidazol-4-yl]amino]propan-2-yl]propanamide?
The IUPAC name of 2-amino-2-methyl-N-[1-oxo-3-phenylmethoxy-1-[[1-[[2-(pyrrolidine-1-carbonyl)phenyl]methyl]imidazol-4-yl]amino]propan-2-yl]propanamide (CID 20711073) is 2-amino-2-methyl-N-[1-oxo-3-phenylmethoxy-1-[[1-[[2-(pyrrolidine-1-carbonyl)phenyl]methyl]imidazol-4-yl]amino]propan-2-yl]propanamide.
What is the SMILES notation for 2-amino-2-methyl-N-[1-oxo-3-phenylmethoxy-1-[[1-[[2-(pyrrolidine-1-carbonyl)phenyl]methyl]imidazol-4-yl]amino]propan-2-yl]propanamide?
The canonical SMILES for 2-amino-2-methyl-N-[1-oxo-3-phenylmethoxy-1-[[1-[[2-(pyrrolidine-1-carbonyl)phenyl]methyl]imidazol-4-yl]amino]propan-2-yl]propanamide is CC(C)(N)C(=O)NC(COCc1ccccc1)C(=O)Nc1cn(Cc2ccccc2C(=O)N2CCCC2)cn1.
What is the InChIKey of 2-amino-2-methyl-N-[1-oxo-3-phenylmethoxy-1-[[1-[[2-(pyrrolidine-1-carbonyl)phenyl]methyl]imidazol-4-yl]amino]propan-2-yl]propanamide?
The InChIKey is PFNABNBWVZLPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O4/c1-29(2,30)28(38)32-24(19-39-18-21-10-4-3-5-11-21)26(36)33-25-17-34(20-31-25)16-22-12-6-7-13-23(22)27(37)35-14-8-9-15-35/h3-7,10-13,17,20,24H,8-9,14-16,18-19,30H2,1-2H3,(H,32,38)(H,33,36).
What are the key properties of 2-amino-2-methyl-N-[1-oxo-3-phenylmethoxy-1-[[1-[[2-(pyrrolidine-1-carbonyl)phenyl]methyl]imidazol-4-yl]amino]propan-2-yl]propanamide?
2-amino-2-methyl-N-[1-oxo-3-phenylmethoxy-1-[[1-[[2-(pyrrolidine-1-carbonyl)phenyl]methyl]imidazol-4-yl]amino]propan-2-yl]propanamide has a molecular weight of 532.65 g/mol, XLogP of 2.54, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-N-[1-oxo-3-phenylmethoxy-1-[[1-[[2-(pyrrolidine-1-carbonyl)phenyl]methyl]imidazol-4-yl]amino]propan-2-yl]propanamide is sourced from PubChem (CID 20711073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).