(2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid

C22H24Cl2N4O6S — CID 23636254

IUPAC(2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESO=C(NCc1ccccc1)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)O
InChIInChI=1S/C22H24Cl2N4O6S/c23-15-9-16(24)11-17(10-15)35(33,34)28-8-4-7-19(28)20(29)27-18(21(30)31)13-26-22(32)25-12-14-5-2-1-3-6-14/h1-3,5-6,9-11,18-19H,4,7-8,12-13H2,(H,27,29)(H,30,31)(H2,25,26,32)/t18-,19-/m0/s1
InChIKeyNYGQATJDYMZDLT-OALUTQOASA-N
MW543.43 g/mol
LogP2.22
Rot. Bonds9

About (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid

(2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 23636254) has the molecular formula C22H24Cl2N4O6S and a molecular weight of 543.43 g/mol. Its IUPAC name is (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID23636254
Molecular FormulaC22H24Cl2N4O6S
Molecular Weight543.43 g/mol
Exact Mass542.08
IUPAC Name(2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESO=C(NCc1ccccc1)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)O
InChIInChI=1S/C22H24Cl2N4O6S/c23-15-9-16(24)11-17(10-15)35(33,34)28-8-4-7-19(28)20(29)27-18(21(30)31)13-26-22(32)25-12-14-5-2-1-3-6-14/h1-3,5-6,9-11,18-19H,4,7-8,12-13H2,(H,27,29)(H,30,31)(H2,25,26,32)/t18-,19-/m0/s1
InChIKeyNYGQATJDYMZDLT-OALUTQOASA-N
XLogP2.22
TPSA144.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.43
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (CID 23636254) is (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is O=C(NCc1ccccc1)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)O.
What is the InChIKey of (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is NYGQATJDYMZDLT-OALUTQOASA-N. The full InChI is InChI=1S/C22H24Cl2N4O6S/c23-15-9-16(24)11-17(10-15)35(33,34)28-8-4-7-19(28)20(29)27-18(21(30)31)13-26-22(32)25-12-14-5-2-1-3-6-14/h1-3,5-6,9-11,18-19H,4,7-8,12-13H2,(H,27,29)(H,30,31)(H2,25,26,32)/t18-,19-/m0/s1.
What are the key properties of (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
(2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 543.43 g/mol, XLogP of 2.22, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 23636254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).