2-[[5-amino-2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid

C20H33N5O8 — CID 18252218

IUPAC2-[[5-amino-2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C1CCCN1C(=O)C(N)CC(=O)O)C(=O)O
InChIInChI=1S/C20H33N5O8/c1-3-10(2)16(20(32)33)24-17(29)12(6-7-14(22)26)23-18(30)13-5-4-8-25(13)19(31)11(21)9-15(27)28/h10-13,16H,3-9,21H2,1-2H3,(H2,22,26)(H,23,30)(H,24,29)(H,27,28)(H,32,33)
InChIKeyVEYUNSXGMTXMAA-UHFFFAOYSA-N
MW471.51 g/mol
LogP-1.85
Rot. Bonds13

About 2-[[5-amino-2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid

2-[[5-amino-2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid (PubChem CID 18252218) has the molecular formula C20H33N5O8 and a molecular weight of 471.51 g/mol. Its IUPAC name is 2-[[5-amino-2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[5-amino-2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
PubChem CID18252218
Molecular FormulaC20H33N5O8
Molecular Weight471.51 g/mol
Exact Mass471.23
IUPAC Name2-[[5-amino-2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C1CCCN1C(=O)C(N)CC(=O)O)C(=O)O
InChIInChI=1S/C20H33N5O8/c1-3-10(2)16(20(32)33)24-17(29)12(6-7-14(22)26)23-18(30)13-5-4-8-25(13)19(31)11(21)9-15(27)28/h10-13,16H,3-9,21H2,1-2H3,(H2,22,26)(H,23,30)(H,24,29)(H,27,28)(H,32,33)
InChIKeyVEYUNSXGMTXMAA-UHFFFAOYSA-N
XLogP-1.85
TPSA222.22 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.51
LogP ≤ 5-1.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

3-amino-4-[2-[[5-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252225
2-[[5-amino-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
CID 22657797
(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 174951004
2-[[4-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 18260121
2-[[3-carboxy-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 18482433
2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18480642
2-[[5-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
CID 18300073
2-[[1-[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 18482643
5-amino-2-[[1-[2-(2-aminopropanoylamino)-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 18236440
2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 19999187
2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18297068
2-[[6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylpentanoic acid
CID 18300165

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[5-amino-2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid (CID 18252218) is 2-[[5-amino-2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[5-amino-2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[5-amino-2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C1CCCN1C(=O)C(N)CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[5-amino-2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid?
The InChIKey is VEYUNSXGMTXMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O8/c1-3-10(2)16(20(32)33)24-17(29)12(6-7-14(22)26)23-18(30)13-5-4-8-25(13)19(31)11(21)9-15(27)28/h10-13,16H,3-9,21H2,1-2H3,(H2,22,26)(H,23,30)(H,24,29)(H,27,28)(H,32,33).
What are the key properties of 2-[[5-amino-2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid?
2-[[5-amino-2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid has a molecular weight of 471.51 g/mol, XLogP of -1.85, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18252218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).