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

C16H30N4O4S — CID 145457004

IUPAC(2R)-1-[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
SMILESCSCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C16H30N4O4S/c1-25-10-7-11(18)14(21)19-12(5-2-3-8-17)15(22)20-9-4-6-13(20)16(23)24/h11-13H,2-10,17-18H2,1H3,(H,19,21)(H,23,24)/t11-,12-,13+/m0/s1
InChIKeyIRVONVRHHJXWTK-RWMBFGLXSA-N
MW374.51 g/mol
LogP-0.24
Rot. Bonds11

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

(2R)-1-[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 145457004) has the molecular formula C16H30N4O4S and a molecular weight of 374.51 g/mol. Its IUPAC name is (2R)-1-[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
PubChem CID145457004
Molecular FormulaC16H30N4O4S
Molecular Weight374.51 g/mol
Exact Mass374.20
IUPAC Name(2R)-1-[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
SMILESCSCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C16H30N4O4S/c1-25-10-7-11(18)14(21)19-12(5-2-3-8-17)15(22)20-9-4-6-13(20)16(23)24/h11-13H,2-10,17-18H2,1H3,(H,19,21)(H,23,24)/t11-,12-,13+/m0/s1
InChIKeyIRVONVRHHJXWTK-RWMBFGLXSA-N
XLogP-0.24
TPSA138.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 5-0.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

1-[6-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-carboxypropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 18311673
1-[6-amino-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 18307284
(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
CID 175816463
(2R)-1-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 145456931
1-[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 19998074
1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 19998433
(2R)-1-[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 145456866
1-[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 22697105
1-[6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 19955006
6-amino-2-[[1-[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18311330
(2R)-1-[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 145456631
(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 175900535

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (CID 145457004) is (2R)-1-[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is CSCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)O.
What is the InChIKey of (2R)-1-[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is IRVONVRHHJXWTK-RWMBFGLXSA-N. The full InChI is InChI=1S/C16H30N4O4S/c1-25-10-7-11(18)14(21)19-12(5-2-3-8-17)15(22)20-9-4-6-13(20)16(23)24/h11-13H,2-10,17-18H2,1H3,(H,19,21)(H,23,24)/t11-,12-,13+/m0/s1.
What are the key properties of (2R)-1-[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 374.51 g/mol, XLogP of -0.24, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 145457004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).