2-[[5-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]butanedioic acid

C16H25N5O8 — CID 18490365

IUPAC2-[[5-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]butanedioic acid
SMILESNCC(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C16H25N5O8/c17-7-12(23)21-5-1-2-10(21)15(27)19-8(3-4-11(18)22)14(26)20-9(16(28)29)6-13(24)25/h8-10H,1-7,17H2,(H2,18,22)(H,19,27)(H,20,26)(H,24,25)(H,28,29)
InChIKeyYOCCRRNKVAIVIF-UHFFFAOYSA-N
MW415.40 g/mol
LogP-3.27
Rot. Bonds11

About 2-[[5-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]butanedioic acid

2-[[5-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]butanedioic acid (PubChem CID 18490365) has the molecular formula C16H25N5O8 and a molecular weight of 415.40 g/mol. Its IUPAC name is 2-[[5-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[5-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]butanedioic acid
PubChem CID18490365
Molecular FormulaC16H25N5O8
Molecular Weight415.40 g/mol
Exact Mass415.17
IUPAC Name2-[[5-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]butanedioic acid
SMILESNCC(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C16H25N5O8/c17-7-12(23)21-5-1-2-10(21)15(27)19-8(3-4-11(18)22)14(26)20-9(16(28)29)6-13(24)25/h8-10H,1-7,17H2,(H2,18,22)(H,19,27)(H,20,26)(H,24,25)(H,28,29)
InChIKeyYOCCRRNKVAIVIF-UHFFFAOYSA-N
XLogP-3.27
TPSA222.22 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.40
LogP ≤ 5-3.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-[[5-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]butanedioic acid with MolForge

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Related Compounds

5-amino-2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
CID 18490348
5-amino-2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid
CID 18490330
2-[[5-amino-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]butanedioic acid
CID 22657784
6-amino-2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
CID 18490315
4-amino-2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid
CID 18490326
2-[[5-amino-2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]butanedioic acid
CID 22698300
(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 11397611
2-[[4-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid
CID 18490288
3-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid
CID 18490316
2-[[4-carboxy-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanedioic acid
CID 22657764
2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 18490553
5-amino-2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
CID 18490604

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[5-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]butanedioic acid (CID 18490365) is 2-[[5-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[5-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[5-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]butanedioic acid is NCC(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[5-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]butanedioic acid?
The InChIKey is YOCCRRNKVAIVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O8/c17-7-12(23)21-5-1-2-10(21)15(27)19-8(3-4-11(18)22)14(26)20-9(16(28)29)6-13(24)25/h8-10H,1-7,17H2,(H2,18,22)(H,19,27)(H,20,26)(H,24,25)(H,28,29).
What are the key properties of 2-[[5-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]butanedioic acid?
2-[[5-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]butanedioic acid has a molecular weight of 415.40 g/mol, XLogP of -3.27, 11 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-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]butanedioic acid is sourced from PubChem (CID 18490365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).