2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid

C28H37N5O7S — CID 18481928

IUPAC2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
SMILESCSCCC(NC(=O)C(N)CCC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C28H37N5O7S/c1-41-14-13-21(31-25(36)20(29)11-12-24(30)35)26(37)32-22(15-18-7-9-19(34)10-8-18)27(38)33-23(28(39)40)16-17-5-3-2-4-6-17/h2-10,20-23,34H,11-16,29H2,1H3,(H2,30,35)(H,31,36)(H,32,37)(H,33,38)(H,39,40)
InChIKeyDMIXAUSOOPPRKT-UHFFFAOYSA-N
MW587.70 g/mol
LogP0.06
Rot. Bonds17

About 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid

2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18481928) has the molecular formula C28H37N5O7S and a molecular weight of 587.70 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
PubChem CID18481928
Molecular FormulaC28H37N5O7S
Molecular Weight587.70 g/mol
Exact Mass587.24
IUPAC Name2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
SMILESCSCCC(NC(=O)C(N)CCC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C28H37N5O7S/c1-41-14-13-21(31-25(36)20(29)11-12-24(30)35)26(37)32-22(15-18-7-9-19(34)10-8-18)27(38)33-23(28(39)40)16-17-5-3-2-4-6-17/h2-10,20-23,34H,11-16,29H2,1H3,(H2,30,35)(H,31,36)(H,32,37)(H,33,38)(H,39,40)
InChIKeyDMIXAUSOOPPRKT-UHFFFAOYSA-N
XLogP0.06
TPSA213.94 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.70
LogP ≤ 50.06
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

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
4-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid
CID 18478223
2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18482087
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18482226
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)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 145455260
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 145456915
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 19999090
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
2-[[4-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19998777

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid (CID 18481928) is 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid is CSCCC(NC(=O)C(N)CCC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is DMIXAUSOOPPRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O7S/c1-41-14-13-21(31-25(36)20(29)11-12-24(30)35)26(37)32-22(15-18-7-9-19(34)10-8-18)27(38)33-23(28(39)40)16-17-5-3-2-4-6-17/h2-10,20-23,34H,11-16,29H2,1H3,(H2,30,35)(H,31,36)(H,32,37)(H,33,38)(H,39,40).
What are the key properties of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid?
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 587.70 g/mol, XLogP of 0.06, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18481928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).