2-[[2-[[(2S)-1-[(4-sulfamoylphenyl)carbamothioyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetic acid

C16H21N5O6S2 — CID 10836973

IUPAC2-[[2-[[(2S)-1-[(4-sulfamoylphenyl)carbamothioyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetic acid
SMILESNS(=O)(=O)c1ccc(NC(=S)N2CCC[C@H]2C(=O)NCC(=O)NCC(=O)O)cc1
InChIInChI=1S/C16H21N5O6S2/c17-29(26,27)11-5-3-10(4-6-11)20-16(28)21-7-1-2-12(21)15(25)19-8-13(22)18-9-14(23)24/h3-6,12H,1-2,7-9H2,(H,18,22)(H,19,25)(H,20,28)(H,23,24)(H2,17,26,27)/t12-/m0/s1
InChIKeyDGOSXPMLHQFJNM-LBPRGKRZSA-N
MW443.51 g/mol
LogP-1.19
Rot. Bonds7

About 2-[[2-[[(2S)-1-[(4-sulfamoylphenyl)carbamothioyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetic acid

2-[[2-[[(2S)-1-[(4-sulfamoylphenyl)carbamothioyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetic acid (PubChem CID 10836973) has the molecular formula C16H21N5O6S2 and a molecular weight of 443.51 g/mol. Its IUPAC name is 2-[[2-[[(2S)-1-[(4-sulfamoylphenyl)carbamothioyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[(2S)-1-[(4-sulfamoylphenyl)carbamothioyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetic acid
PubChem CID10836973
Molecular FormulaC16H21N5O6S2
Molecular Weight443.51 g/mol
Exact Mass443.09
IUPAC Name2-[[2-[[(2S)-1-[(4-sulfamoylphenyl)carbamothioyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetic acid
SMILESNS(=O)(=O)c1ccc(NC(=S)N2CCC[C@H]2C(=O)NCC(=O)NCC(=O)O)cc1
InChIInChI=1S/C16H21N5O6S2/c17-29(26,27)11-5-3-10(4-6-11)20-16(28)21-7-1-2-12(21)15(25)19-8-13(22)18-9-14(23)24/h3-6,12H,1-2,7-9H2,(H,18,22)(H,19,25)(H,20,28)(H,23,24)(H2,17,26,27)/t12-/m0/s1
InChIKeyDGOSXPMLHQFJNM-LBPRGKRZSA-N
XLogP-1.19
TPSA170.93 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 5-1.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(2S)-1-[(4-sulfamoylphenyl)carbamothioyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[(2S)-1-[(4-sulfamoylphenyl)carbamothioyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetic acid (CID 10836973) is 2-[[2-[[(2S)-1-[(4-sulfamoylphenyl)carbamothioyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[(2S)-1-[(4-sulfamoylphenyl)carbamothioyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[(2S)-1-[(4-sulfamoylphenyl)carbamothioyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetic acid is NS(=O)(=O)c1ccc(NC(=S)N2CCC[C@H]2C(=O)NCC(=O)NCC(=O)O)cc1.
What is the InChIKey of 2-[[2-[[(2S)-1-[(4-sulfamoylphenyl)carbamothioyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetic acid?
The InChIKey is DGOSXPMLHQFJNM-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21N5O6S2/c17-29(26,27)11-5-3-10(4-6-11)20-16(28)21-7-1-2-12(21)15(25)19-8-13(22)18-9-14(23)24/h3-6,12H,1-2,7-9H2,(H,18,22)(H,19,25)(H,20,28)(H,23,24)(H2,17,26,27)/t12-/m0/s1.
What are the key properties of 2-[[2-[[(2S)-1-[(4-sulfamoylphenyl)carbamothioyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetic acid?
2-[[2-[[(2S)-1-[(4-sulfamoylphenyl)carbamothioyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetic acid has a molecular weight of 443.51 g/mol, XLogP of -1.19, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(2S)-1-[(4-sulfamoylphenyl)carbamothioyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 10836973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).