(2S)-1-[2-[[1-(3-methoxyphenyl)-2-methyl-1-(5-methyl-1H-imidazol-4-yl)propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile

C22H29N5O2 — CID 91053561

IUPAC(2S)-1-[2-[[1-(3-methoxyphenyl)-2-methyl-1-(5-methyl-1H-imidazol-4-yl)propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCOc1cccc(C(c2nc[nH]c2C)C(C)(C)NCC(=O)N2CCC[C@H]2C#N)c1
InChIInChI=1S/C22H29N5O2/c1-15-21(25-14-24-15)20(16-7-5-9-18(11-16)29-4)22(2,3)26-13-19(28)27-10-6-8-17(27)12-23/h5,7,9,11,14,17,20,26H,6,8,10,13H2,1-4H3,(H,24,25)/t17-,20?/m0/s1
InChIKeyKTMGKJSILPHCCS-DIMJTDRSSA-N
MW395.51 g/mol
LogP2.74
Rot. Bonds7

About (2S)-1-[2-[[1-(3-methoxyphenyl)-2-methyl-1-(5-methyl-1H-imidazol-4-yl)propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-[[1-(3-methoxyphenyl)-2-methyl-1-(5-methyl-1H-imidazol-4-yl)propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 91053561) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is (2S)-1-[2-[[1-(3-methoxyphenyl)-2-methyl-1-(5-methyl-1H-imidazol-4-yl)propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-[[1-(3-methoxyphenyl)-2-methyl-1-(5-methyl-1H-imidazol-4-yl)propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID91053561
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name(2S)-1-[2-[[1-(3-methoxyphenyl)-2-methyl-1-(5-methyl-1H-imidazol-4-yl)propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCOc1cccc(C(c2nc[nH]c2C)C(C)(C)NCC(=O)N2CCC[C@H]2C#N)c1
InChIInChI=1S/C22H29N5O2/c1-15-21(25-14-24-15)20(16-7-5-9-18(11-16)29-4)22(2,3)26-13-19(28)27-10-6-8-17(27)12-23/h5,7,9,11,14,17,20,26H,6,8,10,13H2,1-4H3,(H,24,25)/t17-,20?/m0/s1
InChIKeyKTMGKJSILPHCCS-DIMJTDRSSA-N
XLogP2.74
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[1-(3-methoxyphenyl)-2-methyl-1-(5-methyl-1H-imidazol-4-yl)propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-[[1-(3-methoxyphenyl)-2-methyl-1-(5-methyl-1H-imidazol-4-yl)propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 91053561) is (2S)-1-[2-[[1-(3-methoxyphenyl)-2-methyl-1-(5-methyl-1H-imidazol-4-yl)propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-[[1-(3-methoxyphenyl)-2-methyl-1-(5-methyl-1H-imidazol-4-yl)propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-[[1-(3-methoxyphenyl)-2-methyl-1-(5-methyl-1H-imidazol-4-yl)propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile is COc1cccc(C(c2nc[nH]c2C)C(C)(C)NCC(=O)N2CCC[C@H]2C#N)c1.
What is the InChIKey of (2S)-1-[2-[[1-(3-methoxyphenyl)-2-methyl-1-(5-methyl-1H-imidazol-4-yl)propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is KTMGKJSILPHCCS-DIMJTDRSSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-15-21(25-14-24-15)20(16-7-5-9-18(11-16)29-4)22(2,3)26-13-19(28)27-10-6-8-17(27)12-23/h5,7,9,11,14,17,20,26H,6,8,10,13H2,1-4H3,(H,24,25)/t17-,20?/m0/s1.
What are the key properties of (2S)-1-[2-[[1-(3-methoxyphenyl)-2-methyl-1-(5-methyl-1H-imidazol-4-yl)propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-[[1-(3-methoxyphenyl)-2-methyl-1-(5-methyl-1H-imidazol-4-yl)propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 395.51 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[1-(3-methoxyphenyl)-2-methyl-1-(5-methyl-1H-imidazol-4-yl)propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 91053561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).