(2S)-1-[(2S)-6-amino-2-(3-phenylprop-2-enylamino)hexanoyl]pyrrolidine-2-carbonitrile

C20H28N4O — CID 69236639

IUPAC(2S)-1-[(2S)-6-amino-2-(3-phenylprop-2-enylamino)hexanoyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@H](CCCCN)NCC=Cc1ccccc1
InChIInChI=1S/C20H28N4O/c21-13-5-4-12-19(20(25)24-15-7-11-18(24)16-22)23-14-6-10-17-8-2-1-3-9-17/h1-3,6,8-10,18-19,23H,4-5,7,11-15,21H2/t18-,19-/m0/s1
InChIKeySXWXFALRLCPJTK-OALUTQOASA-N
MW340.47 g/mol
LogP2.30
Rot. Bonds9

About (2S)-1-[(2S)-6-amino-2-(3-phenylprop-2-enylamino)hexanoyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S)-6-amino-2-(3-phenylprop-2-enylamino)hexanoyl]pyrrolidine-2-carbonitrile (PubChem CID 69236639) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is (2S)-1-[(2S)-6-amino-2-(3-phenylprop-2-enylamino)hexanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S)-6-amino-2-(3-phenylprop-2-enylamino)hexanoyl]pyrrolidine-2-carbonitrile
PubChem CID69236639
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name(2S)-1-[(2S)-6-amino-2-(3-phenylprop-2-enylamino)hexanoyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@H](CCCCN)NCC=Cc1ccccc1
InChIInChI=1S/C20H28N4O/c21-13-5-4-12-19(20(25)24-15-7-11-18(24)16-22)23-14-6-10-17-8-2-1-3-9-17/h1-3,6,8-10,18-19,23H,4-5,7,11-15,21H2/t18-,19-/m0/s1
InChIKeySXWXFALRLCPJTK-OALUTQOASA-N
XLogP2.30
TPSA82.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(2S)-2-amino-5-[bis(3-phenylprop-2-enyl)amino]pentanoyl]pyrrolidine-2-carbonitrile
CID 91001980
N-[6-amino-1-[[1-[[1-(2-cyanopyrrolidin-1-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]benzamide
CID 130405280
1-[(2S)-2,6-diaminohexanoyl]piperidine-2-carbonitrile
CID 10014450
(E)-N-[1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 57340462
N-[1-[(2S)-2-cyanopyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide
CID 57340460
(2R)-1-[(2R)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;dihydrate
CID 133126820
(2S)-1-(2-anilinoacetyl)pyrrolidine-2-carbonitrile
CID 71567750
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylamino)-4-oxobutanoyl]pyrrolidine-2-carbonitrile
CID 70330522
(2S)-1-[(2S)-6-amino-2-[(1-carboxy-3-phenylpropyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 6321211
(2R)-1-[6-amino-2-[(4-chlorophenyl)methylamino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 174671257
CID 91986718
CID 91986718
(2S)-1-[(2S)-6-amino-2-[deuterio(3-phenylpropyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 141226060

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-6-amino-2-(3-phenylprop-2-enylamino)hexanoyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S)-6-amino-2-(3-phenylprop-2-enylamino)hexanoyl]pyrrolidine-2-carbonitrile (CID 69236639) is (2S)-1-[(2S)-6-amino-2-(3-phenylprop-2-enylamino)hexanoyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S)-6-amino-2-(3-phenylprop-2-enylamino)hexanoyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S)-6-amino-2-(3-phenylprop-2-enylamino)hexanoyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)[C@H](CCCCN)NCC=Cc1ccccc1.
What is the InChIKey of (2S)-1-[(2S)-6-amino-2-(3-phenylprop-2-enylamino)hexanoyl]pyrrolidine-2-carbonitrile?
The InChIKey is SXWXFALRLCPJTK-OALUTQOASA-N. The full InChI is InChI=1S/C20H28N4O/c21-13-5-4-12-19(20(25)24-15-7-11-18(24)16-22)23-14-6-10-17-8-2-1-3-9-17/h1-3,6,8-10,18-19,23H,4-5,7,11-15,21H2/t18-,19-/m0/s1.
What are the key properties of (2S)-1-[(2S)-6-amino-2-(3-phenylprop-2-enylamino)hexanoyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S)-6-amino-2-(3-phenylprop-2-enylamino)hexanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 340.47 g/mol, XLogP of 2.30, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-6-amino-2-(3-phenylprop-2-enylamino)hexanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 69236639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).