2-[[4-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid

C17H29N5O6 — CID 18490293

IUPAC2-[[4-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C1CCCN1C(=O)CN)C(=O)O
InChIInChI=1S/C17H29N5O6/c1-3-9(2)14(17(27)28)21-15(25)10(7-12(19)23)20-16(26)11-5-4-6-22(11)13(24)8-18/h9-11,14H,3-8,18H2,1-2H3,(H2,19,23)(H,20,26)(H,21,25)(H,27,28)
InChIKeyWTHVBQGDSHMKJP-UHFFFAOYSA-N
MW399.45 g/mol
LogP-2.09
Rot. Bonds10

About 2-[[4-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid

2-[[4-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid (PubChem CID 18490293) has the molecular formula C17H29N5O6 and a molecular weight of 399.45 g/mol. Its IUPAC name is 2-[[4-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[4-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
PubChem CID18490293
Molecular FormulaC17H29N5O6
Molecular Weight399.45 g/mol
Exact Mass399.21
IUPAC Name2-[[4-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C1CCCN1C(=O)CN)C(=O)O
InChIInChI=1S/C17H29N5O6/c1-3-9(2)14(17(27)28)21-15(25)10(7-12(19)23)20-16(26)11-5-4-6-22(11)13(24)8-18/h9-11,14H,3-8,18H2,1-2H3,(H2,19,23)(H,20,26)(H,21,25)(H,27,28)
InChIKeyWTHVBQGDSHMKJP-UHFFFAOYSA-N
XLogP-2.09
TPSA184.92 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 5-2.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 2-[[4-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid with MolForge

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Related Compounds

2-[[4-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 18490303
2-[[4-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 18260121
2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18490438
2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18297068
2-[[4-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid
CID 18490288
(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
CID 10123896
2-[[1-[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 22653164
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-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
CID 18252218
(2S)-2-[[(2S,3S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 7408559
2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 18490434
(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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[4-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid (CID 18490293) is 2-[[4-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[4-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[4-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C1CCCN1C(=O)CN)C(=O)O.
What is the InChIKey of 2-[[4-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid?
The InChIKey is WTHVBQGDSHMKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O6/c1-3-9(2)14(17(27)28)21-15(25)10(7-12(19)23)20-16(26)11-5-4-6-22(11)13(24)8-18/h9-11,14H,3-8,18H2,1-2H3,(H2,19,23)(H,20,26)(H,21,25)(H,27,28).
What are the key properties of 2-[[4-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid?
2-[[4-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid has a molecular weight of 399.45 g/mol, XLogP of -2.09, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18490293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).