(2S)-1-[(2S)-2-amino-5-[bis(3-phenylprop-2-enyl)amino]pentanoyl]pyrrolidine-2-carbonitrile

C28H34N4O — CID 91001980

IUPAC(2S)-1-[(2S)-2-amino-5-[bis(3-phenylprop-2-enyl)amino]pentanoyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H](N)CCCN(CC=Cc1ccccc1)CC=Cc1ccccc1
InChIInChI=1S/C28H34N4O/c29-23-26-17-9-22-32(26)28(33)27(30)18-10-21-31(19-7-15-24-11-3-1-4-12-24)20-8-16-25-13-5-2-6-14-25/h1-8,11-16,26-27H,9-10,17-22,30H2/t26-,27-/m0/s1
InChIKeyMCBLVWKKFPLLJW-SVBPBHIXSA-N
MW442.61 g/mol
LogP4.34
Rot. Bonds11

About (2S)-1-[(2S)-2-amino-5-[bis(3-phenylprop-2-enyl)amino]pentanoyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S)-2-amino-5-[bis(3-phenylprop-2-enyl)amino]pentanoyl]pyrrolidine-2-carbonitrile (PubChem CID 91001980) has the molecular formula C28H34N4O and a molecular weight of 442.61 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-5-[bis(3-phenylprop-2-enyl)amino]pentanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-5-[bis(3-phenylprop-2-enyl)amino]pentanoyl]pyrrolidine-2-carbonitrile
PubChem CID91001980
Molecular FormulaC28H34N4O
Molecular Weight442.61 g/mol
Exact Mass442.27
IUPAC Name(2S)-1-[(2S)-2-amino-5-[bis(3-phenylprop-2-enyl)amino]pentanoyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H](N)CCCN(CC=Cc1ccccc1)CC=Cc1ccccc1
InChIInChI=1S/C28H34N4O/c29-23-26-17-9-22-32(26)28(33)27(30)18-10-21-31(19-7-15-24-11-3-1-4-12-24)20-8-16-25-13-5-2-6-14-25/h1-8,11-16,26-27H,9-10,17-22,30H2/t26-,27-/m0/s1
InChIKeyMCBLVWKKFPLLJW-SVBPBHIXSA-N
XLogP4.34
TPSA73.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[(2S)-6-amino-2-(3-phenylprop-2-enylamino)hexanoyl]pyrrolidine-2-carbonitrile
CID 69236639
1-[(2S)-2,6-diaminohexanoyl]piperidine-2-carbonitrile
CID 10014450
(2S)-1-[2-amino-5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-oxopentanoyl]pyrrolidine-2-carbonitrile
CID 67392154
(4S)-4-amino-5-[(2S)-2-cyanopyrrolidin-1-yl]-5-oxo-N-(pyridin-3-ylmethyl)pentanamide
CID 142093070
(2S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carbonitrile
CID 72697063
N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxopropan-2-yl]-N-methyl-4-phenylbutanamide
CID 155534376
2-amino-1-(2-benzylpyrrolidin-1-yl)hexan-1-one
CID 60938876
1-benzyl-1-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea
CID 66776294
(E)-N-[1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 57340462
(2S)-1-[(2S)-2-amino-6-[2-cyano-4-(trifluoromethyl)anilino]hexanoyl]pyrrolidine-2-carbonitrile
CID 139926631
(2S)-1-(2-anilinoacetyl)pyrrolidine-2-carbonitrile
CID 71567750
2-amino-1-(2-phenylpyrrolidin-1-yl)hexan-1-one
CID 60852760

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-5-[bis(3-phenylprop-2-enyl)amino]pentanoyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S)-2-amino-5-[bis(3-phenylprop-2-enyl)amino]pentanoyl]pyrrolidine-2-carbonitrile (CID 91001980) is (2S)-1-[(2S)-2-amino-5-[bis(3-phenylprop-2-enyl)amino]pentanoyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-5-[bis(3-phenylprop-2-enyl)amino]pentanoyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S)-2-amino-5-[bis(3-phenylprop-2-enyl)amino]pentanoyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCCN(CC=Cc1ccccc1)CC=Cc1ccccc1.
What is the InChIKey of (2S)-1-[(2S)-2-amino-5-[bis(3-phenylprop-2-enyl)amino]pentanoyl]pyrrolidine-2-carbonitrile?
The InChIKey is MCBLVWKKFPLLJW-SVBPBHIXSA-N. The full InChI is InChI=1S/C28H34N4O/c29-23-26-17-9-22-32(26)28(33)27(30)18-10-21-31(19-7-15-24-11-3-1-4-12-24)20-8-16-25-13-5-2-6-14-25/h1-8,11-16,26-27H,9-10,17-22,30H2/t26-,27-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-5-[bis(3-phenylprop-2-enyl)amino]pentanoyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S)-2-amino-5-[bis(3-phenylprop-2-enyl)amino]pentanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 442.61 g/mol, XLogP of 4.34, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-5-[bis(3-phenylprop-2-enyl)amino]pentanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 91001980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).