(2S)-2-amino-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one

C29H36N6O2 — CID 10481113

IUPAC(2S)-2-amino-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
SMILESCN1CCN(C(=O)c2ccc(C[C@H](N)C(=O)N3CCCC[C@H]3c3ncc(-c4ccccc4)[nH]3)cc2)CC1
InChIInChI=1S/C29H36N6O2/c1-33-15-17-34(18-16-33)28(36)23-12-10-21(11-13-23)19-24(30)29(37)35-14-6-5-9-26(35)27-31-20-25(32-27)22-7-3-2-4-8-22/h2-4,7-8,10-13,20,24,26H,5-6,9,14-19,30H2,1H3,(H,31,32)/t24-,26-/m0/s1
InChIKeyJIFYGEACBRXWQH-AHWVRZQESA-N
MW500.65 g/mol
LogP3.09
Rot. Bonds6

About (2S)-2-amino-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one

(2S)-2-amino-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one (PubChem CID 10481113) has the molecular formula C29H36N6O2 and a molecular weight of 500.65 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
PubChem CID10481113
Molecular FormulaC29H36N6O2
Molecular Weight500.65 g/mol
Exact Mass500.29
IUPAC Name(2S)-2-amino-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
SMILESCN1CCN(C(=O)c2ccc(C[C@H](N)C(=O)N3CCCC[C@H]3c3ncc(-c4ccccc4)[nH]3)cc2)CC1
InChIInChI=1S/C29H36N6O2/c1-33-15-17-34(18-16-33)28(36)23-12-10-21(11-13-23)19-24(30)29(37)35-14-6-5-9-26(35)27-31-20-25(32-27)22-7-3-2-4-8-22/h2-4,7-8,10-13,20,24,26H,5-6,9,14-19,30H2,1H3,(H,31,32)/t24-,26-/m0/s1
InChIKeyJIFYGEACBRXWQH-AHWVRZQESA-N
XLogP3.09
TPSA98.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.65
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2S)-2-amino-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]-N-methylbenzamide
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[4-[(2S)-2-amino-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]phenyl] 2,2-dimethylpropanoate
CID 11754666
2-methyl-1-[2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]butan-1-one
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(2S)-2-amino-1-[2-[5-[4-[4-[2-[1-[(2S)-2-aminobutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
CID 25229825
4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]benzoic acid
CID 58843892
[4-[(2S)-2-(methylamino)-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]phenyl] 2,2-dimethylpropanoate
CID 10435606
4-[(2S)-2-amino-3-oxo-3-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzonitrile
CID 10343588
(2R)-2-amino-1-[2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 71101886
(2S)-2-amino-3-(4-hydroxyphenyl)-1-[(2R)-2-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 58720109
3,4-dihydro-2H-pyran-5-yl-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]methanone
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(2S)-2-amino-3-(4-hydroxyphenyl)-1-[2-(5-phenyl-1,3-oxazol-2-yl)piperidin-1-yl]propan-1-one
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(2S)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 46945739

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-amino-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one (CID 10481113) is (2S)-2-amino-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-amino-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-amino-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one is CN1CCN(C(=O)c2ccc(C[C@H](N)C(=O)N3CCCC[C@H]3c3ncc(-c4ccccc4)[nH]3)cc2)CC1.
What is the InChIKey of (2S)-2-amino-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one?
The InChIKey is JIFYGEACBRXWQH-AHWVRZQESA-N. The full InChI is InChI=1S/C29H36N6O2/c1-33-15-17-34(18-16-33)28(36)23-12-10-21(11-13-23)19-24(30)29(37)35-14-6-5-9-26(35)27-31-20-25(32-27)22-7-3-2-4-8-22/h2-4,7-8,10-13,20,24,26H,5-6,9,14-19,30H2,1H3,(H,31,32)/t24-,26-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one?
(2S)-2-amino-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one has a molecular weight of 500.65 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 10481113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).