2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid

C25H39N5O7S — CID 22705200

IUPAC2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCC(N)=O)NC(=O)C(N)CC(C)C)C(=O)O
InChIInChI=1S/C25H39N5O7S/c1-14(2)12-17(26)22(33)28-18(8-9-21(27)32)23(34)30-20(13-15-4-6-16(31)7-5-15)24(35)29-19(25(36)37)10-11-38-3/h4-7,14,17-20,31H,8-13,26H2,1-3H3,(H2,27,32)(H,28,33)(H,29,35)(H,30,34)(H,36,37)
InChIKeySPTOAJUEHALMRW-UHFFFAOYSA-N
MW553.68 g/mol
LogP-0.13
Rot. Bonds17

About 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 22705200) has the molecular formula C25H39N5O7S and a molecular weight of 553.68 g/mol. Its IUPAC name is 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID22705200
Molecular FormulaC25H39N5O7S
Molecular Weight553.68 g/mol
Exact Mass553.26
IUPAC Name2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCC(N)=O)NC(=O)C(N)CC(C)C)C(=O)O
InChIInChI=1S/C25H39N5O7S/c1-14(2)12-17(26)22(33)28-18(8-9-21(27)32)23(34)30-20(13-15-4-6-16(31)7-5-15)24(35)29-19(25(36)37)10-11-38-3/h4-7,14,17-20,31H,8-13,26H2,1-3H3,(H2,27,32)(H,28,33)(H,29,35)(H,30,34)(H,36,37)
InChIKeySPTOAJUEHALMRW-UHFFFAOYSA-N
XLogP-0.13
TPSA213.94 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.68
LogP ≤ 5-0.13
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 22654845
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-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18481773
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 101374175
4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22704691
2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18235339
5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
CID 22704799
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 71424444
2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 19952650
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
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18299795

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid (CID 22705200) is 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCC(N)=O)NC(=O)C(N)CC(C)C)C(=O)O.
What is the InChIKey of 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is SPTOAJUEHALMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N5O7S/c1-14(2)12-17(26)22(33)28-18(8-9-21(27)32)23(34)30-20(13-15-4-6-16(31)7-5-15)24(35)29-19(25(36)37)10-11-38-3/h4-7,14,17-20,31H,8-13,26H2,1-3H3,(H2,27,32)(H,28,33)(H,29,35)(H,30,34)(H,36,37).
What are the key properties of 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 553.68 g/mol, XLogP of -0.13, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 22705200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).