2-amino-N-[3-(1H-indol-3-yl)-1-oxo-1-[[1-[1-oxo-2-(4-phenylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]amino]propan-2-yl]-2-methylpropanamide

C37H41N7O3 — CID 20710933

IUPAC2-amino-N-[3-(1H-indol-3-yl)-1-oxo-1-[[1-[1-oxo-2-(4-phenylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]amino]propan-2-yl]-2-methylpropanamide
SMILESCC(C)(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)Nc1cn(C(C)(C(=O)N2CCCC2)c2ccc(-c3ccccc3)cc2)cn1
InChIInChI=1S/C37H41N7O3/c1-36(2,38)34(46)41-31(21-27-22-39-30-14-8-7-13-29(27)30)33(45)42-32-23-44(24-40-32)37(3,35(47)43-19-9-10-20-43)28-17-15-26(16-18-28)25-11-5-4-6-12-25/h4-8,11-18,22-24,31,39H,9-10,19-21,38H2,1-3H3,(H,41,46)(H,42,45)
InChIKeyPNCRZSOKJSREOL-UHFFFAOYSA-N
MW631.78 g/mol
LogP4.82
Rot. Bonds10

About 2-amino-N-[3-(1H-indol-3-yl)-1-oxo-1-[[1-[1-oxo-2-(4-phenylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]amino]propan-2-yl]-2-methylpropanamide

2-amino-N-[3-(1H-indol-3-yl)-1-oxo-1-[[1-[1-oxo-2-(4-phenylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]amino]propan-2-yl]-2-methylpropanamide (PubChem CID 20710933) has the molecular formula C37H41N7O3 and a molecular weight of 631.78 g/mol. Its IUPAC name is 2-amino-N-[3-(1H-indol-3-yl)-1-oxo-1-[[1-[1-oxo-2-(4-phenylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]amino]propan-2-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-amino-N-[3-(1H-indol-3-yl)-1-oxo-1-[[1-[1-oxo-2-(4-phenylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]amino]propan-2-yl]-2-methylpropanamide
PubChem CID20710933
Molecular FormulaC37H41N7O3
Molecular Weight631.78 g/mol
Exact Mass631.33
IUPAC Name2-amino-N-[3-(1H-indol-3-yl)-1-oxo-1-[[1-[1-oxo-2-(4-phenylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]amino]propan-2-yl]-2-methylpropanamide
SMILESCC(C)(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)Nc1cn(C(C)(C(=O)N2CCCC2)c2ccc(-c3ccccc3)cc2)cn1
InChIInChI=1S/C37H41N7O3/c1-36(2,38)34(46)41-31(21-27-22-39-30-14-8-7-13-29(27)30)33(45)42-32-23-44(24-40-32)37(3,35(47)43-19-9-10-20-43)28-17-15-26(16-18-28)25-11-5-4-6-12-25/h4-8,11-18,22-24,31,39H,9-10,19-21,38H2,1-3H3,(H,41,46)(H,42,45)
InChIKeyPNCRZSOKJSREOL-UHFFFAOYSA-N
XLogP4.82
TPSA138.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.78
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]amino]propan-2-yl]-2,2-dimethylpropanamide
CID 59103137
N-[3-(1H-indol-3-yl)-1-oxo-1-[[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]amino]propan-2-yl]-2,2-dimethylpropanamide
CID 20711306
2-amino-2-methyl-N-[(2R)-1-oxo-1-[[1-[1-oxo-2-(4-phenylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 162193780
2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-[4-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide
CID 59103101
2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[[1-[2-(4-methylpiperidin-1-yl)-1-naphthalen-2-yl-2-oxoethyl]imidazol-4-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide;dihydrochloride
CID 20598880
tert-butyl N-[1-[[3-(1H-indol-3-yl)-1-oxo-1-[[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]amino]propan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 22252894
2-[4-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-(oxoboranylmethylamino)propanoyl]amino]propanoyl]amino]imidazol-1-yl]-2-(4-phenylphenyl)acetic acid
CID 20710832
N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2,2-dimethylpropanamide
CID 110286392
2-amino-N-[1-(4-benzylpiperidin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 21222126
2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[[(2S)-1-(1H-indol-3-yl)-4,4-dimethylpentan-2-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide
CID 126566186
tert-butyl N-[1-[[3-(1H-indol-3-yl)-1-[[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 22252836
2-amino-2-methyl-N-[(2R)-1-oxo-1-[[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]amino]-3-thiophen-3-ylpropan-2-yl]propanamide
CID 59975698

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-(1H-indol-3-yl)-1-oxo-1-[[1-[1-oxo-2-(4-phenylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]amino]propan-2-yl]-2-methylpropanamide?
The IUPAC name of 2-amino-N-[3-(1H-indol-3-yl)-1-oxo-1-[[1-[1-oxo-2-(4-phenylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]amino]propan-2-yl]-2-methylpropanamide (CID 20710933) is 2-amino-N-[3-(1H-indol-3-yl)-1-oxo-1-[[1-[1-oxo-2-(4-phenylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]amino]propan-2-yl]-2-methylpropanamide.
What is the SMILES notation for 2-amino-N-[3-(1H-indol-3-yl)-1-oxo-1-[[1-[1-oxo-2-(4-phenylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]amino]propan-2-yl]-2-methylpropanamide?
The canonical SMILES for 2-amino-N-[3-(1H-indol-3-yl)-1-oxo-1-[[1-[1-oxo-2-(4-phenylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]amino]propan-2-yl]-2-methylpropanamide is CC(C)(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)Nc1cn(C(C)(C(=O)N2CCCC2)c2ccc(-c3ccccc3)cc2)cn1.
What is the InChIKey of 2-amino-N-[3-(1H-indol-3-yl)-1-oxo-1-[[1-[1-oxo-2-(4-phenylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]amino]propan-2-yl]-2-methylpropanamide?
The InChIKey is PNCRZSOKJSREOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N7O3/c1-36(2,38)34(46)41-31(21-27-22-39-30-14-8-7-13-29(27)30)33(45)42-32-23-44(24-40-32)37(3,35(47)43-19-9-10-20-43)28-17-15-26(16-18-28)25-11-5-4-6-12-25/h4-8,11-18,22-24,31,39H,9-10,19-21,38H2,1-3H3,(H,41,46)(H,42,45).
What are the key properties of 2-amino-N-[3-(1H-indol-3-yl)-1-oxo-1-[[1-[1-oxo-2-(4-phenylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]amino]propan-2-yl]-2-methylpropanamide?
2-amino-N-[3-(1H-indol-3-yl)-1-oxo-1-[[1-[1-oxo-2-(4-phenylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]amino]propan-2-yl]-2-methylpropanamide has a molecular weight of 631.78 g/mol, XLogP of 4.82, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-(1H-indol-3-yl)-1-oxo-1-[[1-[1-oxo-2-(4-phenylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]amino]propan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 20710933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).