1-[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid

C18H33N5O5S — CID 19998074

IUPAC1-[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
SMILESCSCCC(N)C(=O)NC(CCCCN)C(=O)NCC(=O)N1CCCC1C(=O)O
InChIInChI=1S/C18H33N5O5S/c1-29-10-7-12(20)16(25)22-13(5-2-3-8-19)17(26)21-11-15(24)23-9-4-6-14(23)18(27)28/h12-14H,2-11,19-20H2,1H3,(H,21,26)(H,22,25)(H,27,28)
InChIKeyIIHZIBUATXUTRB-UHFFFAOYSA-N
MW431.56 g/mol
LogP-1.13
Rot. Bonds13

About 1-[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid

1-[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 19998074) has the molecular formula C18H33N5O5S and a molecular weight of 431.56 g/mol. Its IUPAC name is 1-[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID19998074
Molecular FormulaC18H33N5O5S
Molecular Weight431.56 g/mol
Exact Mass431.22
IUPAC Name1-[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
SMILESCSCCC(N)C(=O)NC(CCCCN)C(=O)NCC(=O)N1CCCC1C(=O)O
InChIInChI=1S/C18H33N5O5S/c1-29-10-7-12(20)16(25)22-13(5-2-3-8-19)17(26)21-11-15(24)23-9-4-6-14(23)18(27)28/h12-14H,2-11,19-20H2,1H3,(H,21,26)(H,22,25)(H,27,28)
InChIKeyIIHZIBUATXUTRB-UHFFFAOYSA-N
XLogP-1.13
TPSA167.85 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 5-1.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 22697141
1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 18310794
(2R)-1-[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 145457004
1-[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 18259028
1-[6-amino-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 18307284
1-[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 18306420
1-[6-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-carboxypropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 18311673
(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 175696810
(2S)-1-[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid
CID 10240234
(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
CID 175816463
2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 18313319
(2R)-1-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 145456931

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid (CID 19998074) is 1-[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid is CSCCC(N)C(=O)NC(CCCCN)C(=O)NCC(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is IIHZIBUATXUTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O5S/c1-29-10-7-12(20)16(25)22-13(5-2-3-8-19)17(26)21-11-15(24)23-9-4-6-14(23)18(27)28/h12-14H,2-11,19-20H2,1H3,(H,21,26)(H,22,25)(H,27,28).
What are the key properties of 1-[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
1-[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 431.56 g/mol, XLogP of -1.13, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 19998074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).