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

C19H31N5OS — CID 57144466

IUPAC2-[4-[[(2R)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]methylsulfanyl]butyl]guanidine
SMILESNC(N)=NCCCCSC[C@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C19H31N5OS/c20-17(13-15-7-2-1-3-8-15)18(25)24-11-6-9-16(24)14-26-12-5-4-10-23-19(21)22/h1-3,7-8,16-17H,4-6,9-14,20H2,(H4,21,22,23)/t16-,17+/m1/s1
InChIKeyHILGIDZARHPQRF-SJORKVTESA-N
MW377.56 g/mol
LogP1.33
Rot. Bonds10

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

2-[4-[[(2R)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]methylsulfanyl]butyl]guanidine (PubChem CID 57144466) has the molecular formula C19H31N5OS and a molecular weight of 377.56 g/mol. Its IUPAC name is 2-[4-[[(2R)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]methylsulfanyl]butyl]guanidine.

Molecular Properties

Compound Name2-[4-[[(2R)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]methylsulfanyl]butyl]guanidine
PubChem CID57144466
Molecular FormulaC19H31N5OS
Molecular Weight377.56 g/mol
Exact Mass377.22
IUPAC Name2-[4-[[(2R)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]methylsulfanyl]butyl]guanidine
SMILESNC(N)=NCCCCSC[C@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C19H31N5OS/c20-17(13-15-7-2-1-3-8-15)18(25)24-11-6-9-16(24)14-26-12-5-4-10-23-19(21)22/h1-3,7-8,16-17H,4-6,9-14,20H2,(H4,21,22,23)/t16-,17+/m1/s1
InChIKeyHILGIDZARHPQRF-SJORKVTESA-N
XLogP1.33
TPSA110.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.56
LogP ≤ 51.33
H-Bond Donors ≤ 53
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-[[1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]methylamino]butyl]guanidine
CID 67846371
(2R)-2-amino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 107218086
2-amino-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 62478502
2-amino-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 62889985
(2S)-2-[[(2S)-1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid;1,3-dichloropropan-2-one
CID 87216305
(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
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;sulfuric acid
CID 22823898
(2S)-2-amino-3-phenyl-1-(2-propylpiperidin-1-yl)propan-1-one
CID 83053177
1-[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18246344
(2S)-N-[(2R)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 56965931
2-amino-1-(2-azabicyclo[4.1.0]heptan-2-yl)-3-phenylpropan-1-one
CID 117045939

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2R)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]methylsulfanyl]butyl]guanidine?
The IUPAC name of 2-[4-[[(2R)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]methylsulfanyl]butyl]guanidine (CID 57144466) is 2-[4-[[(2R)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]methylsulfanyl]butyl]guanidine.
What is the SMILES notation for 2-[4-[[(2R)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]methylsulfanyl]butyl]guanidine?
The canonical SMILES for 2-[4-[[(2R)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]methylsulfanyl]butyl]guanidine is NC(N)=NCCCCSC[C@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of 2-[4-[[(2R)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]methylsulfanyl]butyl]guanidine?
The InChIKey is HILGIDZARHPQRF-SJORKVTESA-N. The full InChI is InChI=1S/C19H31N5OS/c20-17(13-15-7-2-1-3-8-15)18(25)24-11-6-9-16(24)14-26-12-5-4-10-23-19(21)22/h1-3,7-8,16-17H,4-6,9-14,20H2,(H4,21,22,23)/t16-,17+/m1/s1.
What are the key properties of 2-[4-[[(2R)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]methylsulfanyl]butyl]guanidine?
2-[4-[[(2R)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]methylsulfanyl]butyl]guanidine has a molecular weight of 377.56 g/mol, XLogP of 1.33, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2R)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]methylsulfanyl]butyl]guanidine is sourced from PubChem (CID 57144466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).