(2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-thiophen-3-ylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid

C18H28N4O4S — CID 11280929

IUPAC(2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-thiophen-3-ylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
SMILESNCCCC[C@H](NC(=O)[C@@H](N)Cc1ccsc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C18H28N4O4S/c19-7-2-1-4-14(17(24)22-8-3-5-15(22)18(25)26)21-16(23)13(20)10-12-6-9-27-11-12/h6,9,11,13-15H,1-5,7-8,10,19-20H2,(H,21,23)(H,25,26)/t13-,14-,15-/m0/s1
InChIKeyJEMRVQYLVMUHQJ-KKUMJFAQSA-N
MW396.51 g/mol
LogP0.31
Rot. Bonds10

About (2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-thiophen-3-ylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-thiophen-3-ylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 11280929) has the molecular formula C18H28N4O4S and a molecular weight of 396.51 g/mol. Its IUPAC name is (2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-thiophen-3-ylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-thiophen-3-ylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
PubChem CID11280929
Molecular FormulaC18H28N4O4S
Molecular Weight396.51 g/mol
Exact Mass396.18
IUPAC Name(2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-thiophen-3-ylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
SMILESNCCCC[C@H](NC(=O)[C@@H](N)Cc1ccsc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C18H28N4O4S/c19-7-2-1-4-14(17(24)22-8-3-5-15(22)18(25)26)21-16(23)13(20)10-12-6-9-27-11-12/h6,9,11,13-15H,1-5,7-8,10,19-20H2,(H,21,23)(H,25,26)/t13-,14-,15-/m0/s1
InChIKeyJEMRVQYLVMUHQJ-KKUMJFAQSA-N
XLogP0.31
TPSA138.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 145458710
1-[6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 19955006
1-[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18222566
1-[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 18301765
1-[4-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid
CID 18309556
(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 175900535
2-[[1-[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 19954653
2-[[1-[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 19954668
1-[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18308619
1-[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 22697105
(2R)-1-[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 145456631
1-[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18302694

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-thiophen-3-ylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-thiophen-3-ylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (CID 11280929) is (2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-thiophen-3-ylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-thiophen-3-ylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-thiophen-3-ylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is NCCCC[C@H](NC(=O)[C@@H](N)Cc1ccsc1)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-thiophen-3-ylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JEMRVQYLVMUHQJ-KKUMJFAQSA-N. The full InChI is InChI=1S/C18H28N4O4S/c19-7-2-1-4-14(17(24)22-8-3-5-15(22)18(25)26)21-16(23)13(20)10-12-6-9-27-11-12/h6,9,11,13-15H,1-5,7-8,10,19-20H2,(H,21,23)(H,25,26)/t13-,14-,15-/m0/s1.
What are the key properties of (2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-thiophen-3-ylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-thiophen-3-ylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 396.51 g/mol, XLogP of 0.31, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-thiophen-3-ylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11280929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).