1-[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid

C17H28N4O7 — CID 18488359

IUPAC1-[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid
SMILESCCC(C)C(NC(=O)CN)C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C17H28N4O7/c1-3-9(2)14(20-12(22)8-18)15(25)19-10(7-13(23)24)16(26)21-6-4-5-11(21)17(27)28/h9-11,14H,3-8,18H2,1-2H3,(H,19,25)(H,20,22)(H,23,24)(H,27,28)
InChIKeyIIGHSRCBBHRZBW-UHFFFAOYSA-N
MW400.43 g/mol
LogP-1.49
Rot. Bonds10

About 1-[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18488359) has the molecular formula C17H28N4O7 and a molecular weight of 400.43 g/mol. Its IUPAC name is 1-[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID18488359
Molecular FormulaC17H28N4O7
Molecular Weight400.43 g/mol
Exact Mass400.20
IUPAC Name1-[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid
SMILESCCC(C)C(NC(=O)CN)C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C17H28N4O7/c1-3-9(2)14(20-12(22)8-18)15(25)19-10(7-13(23)24)16(26)21-6-4-5-11(21)17(27)28/h9-11,14H,3-8,18H2,1-2H3,(H,19,25)(H,20,22)(H,23,24)(H,27,28)
InChIKeyIIGHSRCBBHRZBW-UHFFFAOYSA-N
XLogP-1.49
TPSA179.13 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 5-1.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 1-[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S)-1-[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 15511159
1-[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18492426
1-[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18484941
(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 126672973
1-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18500678
1-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18491130
1-[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 18295237
1-[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18236248
1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18295317
2-[[(2S)-1-[(2S,3S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 71404044
1-[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 18306101
1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18258169

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid (CID 18488359) is 1-[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid is CCC(C)C(NC(=O)CN)C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is IIGHSRCBBHRZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O7/c1-3-9(2)14(20-12(22)8-18)15(25)19-10(7-13(23)24)16(26)21-6-4-5-11(21)17(27)28/h9-11,14H,3-8,18H2,1-2H3,(H,19,25)(H,20,22)(H,23,24)(H,27,28).
What are the key properties of 1-[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid?
1-[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 400.43 g/mol, XLogP of -1.49, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18488359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).