(2S)-2-[[(2S)-2-[(2S,3S)-3-methyl-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentoxy]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid

C25H37N3O6S — CID 22866930

IUPAC(2S)-2-[[(2S)-2-[(2S,3S)-3-methyl-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentoxy]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCC[C@H](C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)C1CCC(=O)N1
InChIInChI=1S/C25H37N3O6S/c1-4-16(2)20(28-23(30)18-10-11-22(29)26-18)15-34-21(14-17-8-6-5-7-9-17)24(31)27-19(25(32)33)12-13-35-3/h5-9,16,18-21H,4,10-15H2,1-3H3,(H,26,29)(H,27,31)(H,28,30)(H,32,33)/t16-,18?,19-,20+,21-/m0/s1
InChIKeyYAXVPXOVOJDOLO-XCDJFROHSA-N
MW507.65 g/mol
LogP1.75
Rot. Bonds15

About (2S)-2-[[(2S)-2-[(2S,3S)-3-methyl-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentoxy]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[(2S)-2-[(2S,3S)-3-methyl-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentoxy]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 22866930) has the molecular formula C25H37N3O6S and a molecular weight of 507.65 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(2S,3S)-3-methyl-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentoxy]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[(2S,3S)-3-methyl-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentoxy]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID22866930
Molecular FormulaC25H37N3O6S
Molecular Weight507.65 g/mol
Exact Mass507.24
IUPAC Name(2S)-2-[[(2S)-2-[(2S,3S)-3-methyl-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentoxy]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCC[C@H](C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)C1CCC(=O)N1
InChIInChI=1S/C25H37N3O6S/c1-4-16(2)20(28-23(30)18-10-11-22(29)26-18)15-34-21(14-17-8-6-5-7-9-17)24(31)27-19(25(32)33)12-13-35-3/h5-9,16,18-21H,4,10-15H2,1-3H3,(H,26,29)(H,27,31)(H,28,30)(H,32,33)/t16-,18?,19-,20+,21-/m0/s1
InChIKeyYAXVPXOVOJDOLO-XCDJFROHSA-N
XLogP1.75
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.65
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2S)-2-[(2S,3S)-3-methyl-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentoxy]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[(2S,3S)-3-methyl-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentoxy]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[(2S,3S)-3-methyl-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentoxy]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid (CID 22866930) is (2S)-2-[[(2S)-2-[(2S,3S)-3-methyl-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentoxy]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[(2S,3S)-3-methyl-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentoxy]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[(2S,3S)-3-methyl-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentoxy]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid is CC[C@H](C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)C1CCC(=O)N1.
What is the InChIKey of (2S)-2-[[(2S)-2-[(2S,3S)-3-methyl-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentoxy]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is YAXVPXOVOJDOLO-XCDJFROHSA-N. The full InChI is InChI=1S/C25H37N3O6S/c1-4-16(2)20(28-23(30)18-10-11-22(29)26-18)15-34-21(14-17-8-6-5-7-9-17)24(31)27-19(25(32)33)12-13-35-3/h5-9,16,18-21H,4,10-15H2,1-3H3,(H,26,29)(H,27,31)(H,28,30)(H,32,33)/t16-,18?,19-,20+,21-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[(2S,3S)-3-methyl-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentoxy]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[(2S)-2-[(2S,3S)-3-methyl-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentoxy]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 507.65 g/mol, XLogP of 1.75, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[(2S,3S)-3-methyl-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentoxy]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 22866930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).