(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(3-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid

C28H38N4O5S — CID 10840230

IUPAC(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(3-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
SMILESCSCC[C@H](NC(=O)Nc1cccc(C)c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C28H38N4O5S/c1-18(2)15-23(26(34)31-24(27(35)36)17-20-10-6-5-7-11-20)30-25(33)22(13-14-38-4)32-28(37)29-21-12-8-9-19(3)16-21/h5-12,16,18,22-24H,13-15,17H2,1-4H3,(H,30,33)(H,31,34)(H,35,36)(H2,29,32,37)/t22-,23-,24-/m0/s1
InChIKeyOILUPETWJKBQOP-HJOGWXRNSA-N
MW542.70 g/mol
LogP3.58
Rot. Bonds14

About (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(3-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(3-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 10840230) has the molecular formula C28H38N4O5S and a molecular weight of 542.70 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(3-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(3-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
PubChem CID10840230
Molecular FormulaC28H38N4O5S
Molecular Weight542.70 g/mol
Exact Mass542.26
IUPAC Name(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(3-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
SMILESCSCC[C@H](NC(=O)Nc1cccc(C)c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C28H38N4O5S/c1-18(2)15-23(26(34)31-24(27(35)36)17-20-10-6-5-7-11-20)30-25(33)22(13-14-38-4)32-28(37)29-21-12-8-9-19(3)16-21/h5-12,16,18,22-24H,13-15,17H2,1-4H3,(H,30,33)(H,31,34)(H,35,36)(H2,29,32,37)/t22-,23-,24-/m0/s1
InChIKeyOILUPETWJKBQOP-HJOGWXRNSA-N
XLogP3.58
TPSA136.63 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.70
LogP ≤ 53.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(3-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(3-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid (CID 10840230) is (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(3-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(3-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(3-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid is CSCC[C@H](NC(=O)Nc1cccc(C)c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(3-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is OILUPETWJKBQOP-HJOGWXRNSA-N. The full InChI is InChI=1S/C28H38N4O5S/c1-18(2)15-23(26(34)31-24(27(35)36)17-20-10-6-5-7-11-20)30-25(33)22(13-14-38-4)32-28(37)29-21-12-8-9-19(3)16-21/h5-12,16,18,22-24H,13-15,17H2,1-4H3,(H,30,33)(H,31,34)(H,35,36)(H2,29,32,37)/t22-,23-,24-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(3-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(3-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 542.70 g/mol, XLogP of 3.58, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(3-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 10840230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).