2-[4-[[1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]methylamino]butyl]guanidine

C19H32N6O — CID 67846371

IUPAC2-[4-[[1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]methylamino]butyl]guanidine
SMILESNC(N)=NCCCCNCC1CCCN1C(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C19H32N6O/c20-17(13-15-7-2-1-3-8-15)18(26)25-12-6-9-16(25)14-23-10-4-5-11-24-19(21)22/h1-3,7-8,16-17,23H,4-6,9-14,20H2,(H4,21,22,24)/t16?,17-/m0/s1
InChIKeyKOZIWBAGKSNZHR-DJNXLDHESA-N
MW360.51 g/mol
LogP0.19
Rot. Bonds10

About 2-[4-[[1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]methylamino]butyl]guanidine

2-[4-[[1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]methylamino]butyl]guanidine (PubChem CID 67846371) has the molecular formula C19H32N6O and a molecular weight of 360.51 g/mol. Its IUPAC name is 2-[4-[[1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]methylamino]butyl]guanidine.

Molecular Properties

Compound Name2-[4-[[1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]methylamino]butyl]guanidine
PubChem CID67846371
Molecular FormulaC19H32N6O
Molecular Weight360.51 g/mol
Exact Mass360.26
IUPAC Name2-[4-[[1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]methylamino]butyl]guanidine
SMILESNC(N)=NCCCCNCC1CCCN1C(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C19H32N6O/c20-17(13-15-7-2-1-3-8-15)18(26)25-12-6-9-16(25)14-23-10-4-5-11-24-19(21)22/h1-3,7-8,16-17,23H,4-6,9-14,20H2,(H4,21,22,24)/t16?,17-/m0/s1
InChIKeyKOZIWBAGKSNZHR-DJNXLDHESA-N
XLogP0.19
TPSA122.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.51
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[(2R)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]methylsulfanyl]butyl]guanidine
CID 57144466
(2R)-2-amino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 107218086
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;sulfuric acid
CID 22823898
(2S)-2-[[(2S)-1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid;1,3-dichloropropan-2-one
CID 87216305
2-amino-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 62478502
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(4S)-1-chloro-7-(diaminomethylideneamino)-2,3-dioxoheptan-4-yl]pyrrolidine-2-carboxamide
CID 22844432
(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-methylpyrrolidine-2-carboxamide
CID 54465286
2-amino-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 62889985
2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18252350
1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18245950
1-[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18246344
(2S)-2-amino-3-phenyl-1-(2-propylpiperidin-1-yl)propan-1-one
CID 83053177

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]methylamino]butyl]guanidine?
The IUPAC name of 2-[4-[[1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]methylamino]butyl]guanidine (CID 67846371) is 2-[4-[[1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]methylamino]butyl]guanidine.
What is the SMILES notation for 2-[4-[[1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]methylamino]butyl]guanidine?
The canonical SMILES for 2-[4-[[1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]methylamino]butyl]guanidine is NC(N)=NCCCCNCC1CCCN1C(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of 2-[4-[[1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]methylamino]butyl]guanidine?
The InChIKey is KOZIWBAGKSNZHR-DJNXLDHESA-N. The full InChI is InChI=1S/C19H32N6O/c20-17(13-15-7-2-1-3-8-15)18(26)25-12-6-9-16(25)14-23-10-4-5-11-24-19(21)22/h1-3,7-8,16-17,23H,4-6,9-14,20H2,(H4,21,22,24)/t16?,17-/m0/s1.
What are the key properties of 2-[4-[[1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]methylamino]butyl]guanidine?
2-[4-[[1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]methylamino]butyl]guanidine has a molecular weight of 360.51 g/mol, XLogP of 0.19, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]methylamino]butyl]guanidine is sourced from PubChem (CID 67846371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).