2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid

C28H37N5O6S — CID 18482226

IUPAC2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCC(N)=O)C(=O)O
InChIInChI=1S/C28H37N5O6S/c1-40-15-14-21(28(38)39)31-26(36)23(17-19-10-6-3-7-11-19)33-27(37)22(16-18-8-4-2-5-9-18)32-25(35)20(29)12-13-24(30)34/h2-11,20-23H,12-17,29H2,1H3,(H2,30,34)(H,31,36)(H,32,35)(H,33,37)(H,38,39)
InChIKeyAFRAHRLUUGUUFW-UHFFFAOYSA-N
MW571.70 g/mol
LogP0.36
Rot. Bonds17

About 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 18482226) has the molecular formula C28H37N5O6S and a molecular weight of 571.70 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID18482226
Molecular FormulaC28H37N5O6S
Molecular Weight571.70 g/mol
Exact Mass571.25
IUPAC Name2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCC(N)=O)C(=O)O
InChIInChI=1S/C28H37N5O6S/c1-40-15-14-21(28(38)39)31-26(36)23(17-19-10-6-3-7-11-19)33-27(37)22(16-18-8-4-2-5-9-18)32-25(35)20(29)12-13-24(30)34/h2-11,20-23H,12-17,29H2,1H3,(H2,30,34)(H,31,36)(H,32,35)(H,33,37)(H,38,39)
InChIKeyAFRAHRLUUGUUFW-UHFFFAOYSA-N
XLogP0.36
TPSA193.71 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.70
LogP ≤ 50.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18482087
5-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18222932
5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid
CID 18479034
5-amino-2-[[5-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 19998844
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 18481928
5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18742168
5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18311705
(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
5-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
CID 18481921
2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 19955303
2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 19952670

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid (CID 18482226) is 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCC(N)=O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is AFRAHRLUUGUUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O6S/c1-40-15-14-21(28(38)39)31-26(36)23(17-19-10-6-3-7-11-19)33-27(37)22(16-18-8-4-2-5-9-18)32-25(35)20(29)12-13-24(30)34/h2-11,20-23H,12-17,29H2,1H3,(H2,30,34)(H,31,36)(H,32,35)(H,33,37)(H,38,39).
What are the key properties of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 571.70 g/mol, XLogP of 0.36, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 18482226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).