(2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid

C23H28N4O8S2 — CID 23636382

IUPAC(2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](CNC(=O)NCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C23H28N4O8S2/c1-36(32,33)17-9-11-18(12-10-17)37(34,35)27-13-5-8-20(27)21(28)26-19(22(29)30)15-25-23(31)24-14-16-6-3-2-4-7-16/h2-4,6-7,9-12,19-20H,5,8,13-15H2,1H3,(H,26,28)(H,29,30)(H2,24,25,31)/t19-,20-/m0/s1
InChIKeyNYZADMDQTNWWCP-PMACEKPBSA-N
MW552.63 g/mol
LogP0.31
Rot. Bonds10

About (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid

(2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 23636382) has the molecular formula C23H28N4O8S2 and a molecular weight of 552.63 g/mol. Its IUPAC name is (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID23636382
Molecular FormulaC23H28N4O8S2
Molecular Weight552.63 g/mol
Exact Mass552.13
IUPAC Name(2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](CNC(=O)NCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C23H28N4O8S2/c1-36(32,33)17-9-11-18(12-10-17)37(34,35)27-13-5-8-20(27)21(28)26-19(22(29)30)15-25-23(31)24-14-16-6-3-2-4-7-16/h2-4,6-7,9-12,19-20H,5,8,13-15H2,1H3,(H,26,28)(H,29,30)(H2,24,25,31)/t19-,20-/m0/s1
InChIKeyNYZADMDQTNWWCP-PMACEKPBSA-N
XLogP0.31
TPSA179.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.63
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (CID 23636382) is (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is CS(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](CNC(=O)NCc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is NYZADMDQTNWWCP-PMACEKPBSA-N. The full InChI is InChI=1S/C23H28N4O8S2/c1-36(32,33)17-9-11-18(12-10-17)37(34,35)27-13-5-8-20(27)21(28)26-19(22(29)30)15-25-23(31)24-14-16-6-3-2-4-7-16/h2-4,6-7,9-12,19-20H,5,8,13-15H2,1H3,(H,26,28)(H,29,30)(H2,24,25,31)/t19-,20-/m0/s1.
What are the key properties of (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
(2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 552.63 g/mol, XLogP of 0.31, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 23636382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).