[2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate

C19H22N4O6S2 — CID 57329965

IUPAC[2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate
SMILESC[C@H](NC(=O)[C@@H]1CCCN1)C(=O)Oc1ccccc1C(=O)Nc1ncc(S(C)(=O)=O)s1
InChIInChI=1S/C19H22N4O6S2/c1-11(22-17(25)13-7-5-9-20-13)18(26)29-14-8-4-3-6-12(14)16(24)23-19-21-10-15(30-19)31(2,27)28/h3-4,6,8,10-11,13,20H,5,7,9H2,1-2H3,(H,22,25)(H,21,23,24)/t11-,13-/m0/s1
InChIKeyLAWOVVVJVRILRT-AAEUAGOBSA-N
MW466.54 g/mol
LogP0.96
Rot. Bonds7

About [2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate

[2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate (PubChem CID 57329965) has the molecular formula C19H22N4O6S2 and a molecular weight of 466.54 g/mol. Its IUPAC name is [2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Name[2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate
PubChem CID57329965
Molecular FormulaC19H22N4O6S2
Molecular Weight466.54 g/mol
Exact Mass466.10
IUPAC Name[2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate
SMILESC[C@H](NC(=O)[C@@H]1CCCN1)C(=O)Oc1ccccc1C(=O)Nc1ncc(S(C)(=O)=O)s1
InChIInChI=1S/C19H22N4O6S2/c1-11(22-17(25)13-7-5-9-20-13)18(26)29-14-8-4-3-6-12(14)16(24)23-19-21-10-15(30-19)31(2,27)28/h3-4,6,8,10-11,13,20H,5,7,9H2,1-2H3,(H,22,25)(H,21,23,24)/t11-,13-/m0/s1
InChIKeyLAWOVVVJVRILRT-AAEUAGOBSA-N
XLogP0.96
TPSA143.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate?
The IUPAC name of [2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate (CID 57329965) is [2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate.
What is the SMILES notation for [2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate?
The canonical SMILES for [2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate is C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)Oc1ccccc1C(=O)Nc1ncc(S(C)(=O)=O)s1.
What is the InChIKey of [2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate?
The InChIKey is LAWOVVVJVRILRT-AAEUAGOBSA-N. The full InChI is InChI=1S/C19H22N4O6S2/c1-11(22-17(25)13-7-5-9-20-13)18(26)29-14-8-4-3-6-12(14)16(24)23-19-21-10-15(30-19)31(2,27)28/h3-4,6,8,10-11,13,20H,5,7,9H2,1-2H3,(H,22,25)(H,21,23,24)/t11-,13-/m0/s1.
What are the key properties of [2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate?
[2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate has a molecular weight of 466.54 g/mol, XLogP of 0.96, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 57329965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).