2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid

C25H37N5O8 — CID 18480622

IUPAC2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
SMILESCCC(C)C(NC(=O)C(N)CCC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C25H37N5O8/c1-3-14(2)21(30-22(34)16(26)9-11-19(27)31)24(36)29-18(13-15-7-5-4-6-8-15)23(35)28-17(25(37)38)10-12-20(32)33/h4-8,14,16-18,21H,3,9-13,26H2,1-2H3,(H2,27,31)(H,28,35)(H,29,36)(H,30,34)(H,32,33)(H,37,38)
InChIKeyHFPCJLLPBIAXMV-UHFFFAOYSA-N
MW535.60 g/mol
LogP-0.73
Rot. Bonds17

About 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid

2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid (PubChem CID 18480622) has the molecular formula C25H37N5O8 and a molecular weight of 535.60 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
PubChem CID18480622
Molecular FormulaC25H37N5O8
Molecular Weight535.60 g/mol
Exact Mass535.26
IUPAC Name2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
SMILESCCC(C)C(NC(=O)C(N)CCC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C25H37N5O8/c1-3-14(2)21(30-22(34)16(26)9-11-19(27)31)24(36)29-18(13-15-7-5-4-6-8-15)23(35)28-17(25(37)38)10-12-20(32)33/h4-8,14,16-18,21H,3,9-13,26H2,1-2H3,(H2,27,31)(H,28,35)(H,29,36)(H,30,34)(H,32,33)(H,37,38)
InChIKeyHFPCJLLPBIAXMV-UHFFFAOYSA-N
XLogP-0.73
TPSA231.01 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.60
LogP ≤ 5-0.73
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid with MolForge

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Related Compounds

(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 100955564
2-[[2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 18478234
(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 145457239
acetic acid;(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 155977650
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18480570
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 22706284
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 18223231
4-amino-5-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 18220380
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 18306132
4-amino-5-[[1-[[5-amino-1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18266163
4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18264627
(4S)-4-amino-5-[[(2S,3S)-1-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 145455406

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid (CID 18480622) is 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid is CCC(C)C(NC(=O)C(N)CCC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid?
The InChIKey is HFPCJLLPBIAXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O8/c1-3-14(2)21(30-22(34)16(26)9-11-19(27)31)24(36)29-18(13-15-7-5-4-6-8-15)23(35)28-17(25(37)38)10-12-20(32)33/h4-8,14,16-18,21H,3,9-13,26H2,1-2H3,(H2,27,31)(H,28,35)(H,29,36)(H,30,34)(H,32,33)(H,37,38).
What are the key properties of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid?
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid has a molecular weight of 535.60 g/mol, XLogP of -0.73, 17 rotatable bonds, 7 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-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18480622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).