2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid

C21H35N5O8 — CID 18480642

IUPAC2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
SMILESCCC(C)C(NC(=O)C(N)CCC(N)=O)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C21H35N5O8/c1-3-11(2)17(25-18(30)12(22)6-8-15(23)27)20(32)26-10-4-5-14(26)19(31)24-13(21(33)34)7-9-16(28)29/h11-14,17H,3-10,22H2,1-2H3,(H2,23,27)(H,24,31)(H,25,30)(H,28,29)(H,33,34)
InChIKeyVAWMTCPAXRAOOV-UHFFFAOYSA-N
MW485.54 g/mol
LogP-1.46
Rot. Bonds14

About 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid

2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid (PubChem CID 18480642) has the molecular formula C21H35N5O8 and a molecular weight of 485.54 g/mol. Its IUPAC name is 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
PubChem CID18480642
Molecular FormulaC21H35N5O8
Molecular Weight485.54 g/mol
Exact Mass485.25
IUPAC Name2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
SMILESCCC(C)C(NC(=O)C(N)CCC(N)=O)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C21H35N5O8/c1-3-11(2)17(25-18(30)12(22)6-8-15(23)27)20(32)26-10-4-5-14(26)19(31)24-13(21(33)34)7-9-16(28)29/h11-14,17H,3-10,22H2,1-2H3,(H2,23,27)(H,24,31)(H,25,30)(H,28,29)(H,33,34)
InChIKeyVAWMTCPAXRAOOV-UHFFFAOYSA-N
XLogP-1.46
TPSA222.22 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.54
LogP ≤ 5-1.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid with MolForge

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Related Compounds

5-amino-2-[[1-[2-(2-aminopropanoylamino)-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 18236440
4-amino-5-[[1-[2-[(1-carboxy-3-methylsulfanylpropyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18266317
2-[[1-[2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 85338091
(2S)-2-[[(2R)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 162965954
2-[[5-amino-2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 18297123
2-[[1-[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 18264728
2-[[5-amino-2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
CID 18252218
2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 18483043
5-amino-2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
CID 18297065
(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 175737566
2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18221870
5-amino-2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 22704719

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?
The IUPAC name of 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid (CID 18480642) is 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid is CCC(C)C(NC(=O)C(N)CCC(N)=O)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?
The InChIKey is VAWMTCPAXRAOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O8/c1-3-11(2)17(25-18(30)12(22)6-8-15(23)27)20(32)26-10-4-5-14(26)19(31)24-13(21(33)34)7-9-16(28)29/h11-14,17H,3-10,22H2,1-2H3,(H2,23,27)(H,24,31)(H,25,30)(H,28,29)(H,33,34).
What are the key properties of 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?
2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid has a molecular weight of 485.54 g/mol, XLogP of -1.46, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 18480642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).