2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid

C24H37N5O6S — CID 18312916

IUPAC2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
SMILESCSCCC(N)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C24H37N5O6S/c1-14(2)20(24(34)35)29-23(33)18(13-15-7-5-4-6-8-15)28-22(32)17(9-10-19(26)30)27-21(31)16(25)11-12-36-3/h4-8,14,16-18,20H,9-13,25H2,1-3H3,(H2,26,30)(H,27,31)(H,28,32)(H,29,33)(H,34,35)
InChIKeyKUNTWJJEMCUZJV-UHFFFAOYSA-N
MW523.66 g/mol
LogP-0.23
Rot. Bonds16

About 2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid

2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid (PubChem CID 18312916) has the molecular formula C24H37N5O6S and a molecular weight of 523.66 g/mol. Its IUPAC name is 2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
PubChem CID18312916
Molecular FormulaC24H37N5O6S
Molecular Weight523.66 g/mol
Exact Mass523.25
IUPAC Name2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
SMILESCSCCC(N)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C24H37N5O6S/c1-14(2)20(24(34)35)29-23(33)18(13-15-7-5-4-6-8-15)28-22(32)17(9-10-19(26)30)27-21(31)16(25)11-12-36-3/h4-8,14,16-18,20H,9-13,25H2,1-3H3,(H2,26,30)(H,27,31)(H,28,32)(H,29,33)(H,34,35)
InChIKeyKUNTWJJEMCUZJV-UHFFFAOYSA-N
XLogP-0.23
TPSA193.71 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.66
LogP ≤ 5-0.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
CID 19998854
2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid
CID 18313016
5-amino-2-[[5-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 19998844
5-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18222932
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 145456915
4-amino-2-[[5-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
CID 19998840
2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18482087
2-[[5-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid
CID 19998842
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 18310918
5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18311705
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 19999110
2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 18482014

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid (CID 18312916) is 2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid is CSCCC(N)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid?
The InChIKey is KUNTWJJEMCUZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O6S/c1-14(2)20(24(34)35)29-23(33)18(13-15-7-5-4-6-8-15)28-22(32)17(9-10-19(26)30)27-21(31)16(25)11-12-36-3/h4-8,14,16-18,20H,9-13,25H2,1-3H3,(H2,26,30)(H,27,31)(H,28,32)(H,29,33)(H,34,35).
What are the key properties of 2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid?
2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid has a molecular weight of 523.66 g/mol, XLogP of -0.23, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18312916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).