(2S)-1-[(2S)-6-amino-2-[(2-aminophenyl)sulfonylamino]hexanoyl]pyrrolidine-2-carboxylic acid

C17H26N4O5S — CID 14858894

IUPAC(2S)-1-[(2S)-6-amino-2-[(2-aminophenyl)sulfonylamino]hexanoyl]pyrrolidine-2-carboxylic acid
SMILESNCCCC[C@H](NS(=O)(=O)c1ccccc1N)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C17H26N4O5S/c18-10-4-3-7-13(16(22)21-11-5-8-14(21)17(23)24)20-27(25,26)15-9-2-1-6-12(15)19/h1-2,6,9,13-14,20H,3-5,7-8,10-11,18-19H2,(H,23,24)/t13-,14-/m0/s1
InChIKeyNIIZWUHEBQUDRZ-KBPBESRZSA-N
MW398.49 g/mol
LogP0.12
Rot. Bonds9

About (2S)-1-[(2S)-6-amino-2-[(2-aminophenyl)sulfonylamino]hexanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-6-amino-2-[(2-aminophenyl)sulfonylamino]hexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 14858894) has the molecular formula C17H26N4O5S and a molecular weight of 398.49 g/mol. Its IUPAC name is (2S)-1-[(2S)-6-amino-2-[(2-aminophenyl)sulfonylamino]hexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-6-amino-2-[(2-aminophenyl)sulfonylamino]hexanoyl]pyrrolidine-2-carboxylic acid
PubChem CID14858894
Molecular FormulaC17H26N4O5S
Molecular Weight398.49 g/mol
Exact Mass398.16
IUPAC Name(2S)-1-[(2S)-6-amino-2-[(2-aminophenyl)sulfonylamino]hexanoyl]pyrrolidine-2-carboxylic acid
SMILESNCCCC[C@H](NS(=O)(=O)c1ccccc1N)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C17H26N4O5S/c18-10-4-3-7-13(16(22)21-11-5-8-14(21)17(23)24)20-27(25,26)15-9-2-1-6-12(15)19/h1-2,6,9,13-14,20H,3-5,7-8,10-11,18-19H2,(H,23,24)/t13-,14-/m0/s1
InChIKeyNIIZWUHEBQUDRZ-KBPBESRZSA-N
XLogP0.12
TPSA155.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 50.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(2S)-6-amino-2-[(1-carboxy-3-phenylpropyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 6321211
(2S)-1-[(2S)-6-amino-2-[deuterio(3-phenylpropyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 141226060
CID 91986718
CID 91986718
1-[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18222566
(2R)-1-[(2R)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;dihydrate
CID 133126820
1-[6-amino-2-(4-phenylbutan-2-ylamino)hexanoyl]pyrrolidine-2-carboxylic acid;methanol
CID 143094632
(2R)-1-[6-amino-2-[(4-chlorophenyl)methylamino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 174671257
(2S)-1-[(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 53308269
1-[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 18221079
(2S)-1-[(2S)-6-amino-2-[(2-amino-1-carboxy-3-phenylpropyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 70056796
1-[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18299015
1-[6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 13389797

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-6-amino-2-[(2-aminophenyl)sulfonylamino]hexanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-6-amino-2-[(2-aminophenyl)sulfonylamino]hexanoyl]pyrrolidine-2-carboxylic acid (CID 14858894) is (2S)-1-[(2S)-6-amino-2-[(2-aminophenyl)sulfonylamino]hexanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-6-amino-2-[(2-aminophenyl)sulfonylamino]hexanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-6-amino-2-[(2-aminophenyl)sulfonylamino]hexanoyl]pyrrolidine-2-carboxylic acid is NCCCC[C@H](NS(=O)(=O)c1ccccc1N)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-6-amino-2-[(2-aminophenyl)sulfonylamino]hexanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NIIZWUHEBQUDRZ-KBPBESRZSA-N. The full InChI is InChI=1S/C17H26N4O5S/c18-10-4-3-7-13(16(22)21-11-5-8-14(21)17(23)24)20-27(25,26)15-9-2-1-6-12(15)19/h1-2,6,9,13-14,20H,3-5,7-8,10-11,18-19H2,(H,23,24)/t13-,14-/m0/s1.
What are the key properties of (2S)-1-[(2S)-6-amino-2-[(2-aminophenyl)sulfonylamino]hexanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-6-amino-2-[(2-aminophenyl)sulfonylamino]hexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 398.49 g/mol, XLogP of 0.12, 9 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-[(2-aminophenyl)sulfonylamino]hexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 14858894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).