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

C18H30N4O7 — CID 18500678

IUPAC1-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid
SMILESCCC(C)C(N)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C18H30N4O7/c1-4-9(2)14(19)16(26)20-10(3)15(25)21-11(8-13(23)24)17(27)22-7-5-6-12(22)18(28)29/h9-12,14H,4-8,19H2,1-3H3,(H,20,26)(H,21,25)(H,23,24)(H,28,29)
InChIKeyQDXPKMAUYBYEOT-UHFFFAOYSA-N
MW414.46 g/mol
LogP-1.10
Rot. Bonds10

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

1-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18500678) has the molecular formula C18H30N4O7 and a molecular weight of 414.46 g/mol. Its IUPAC name is 1-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID18500678
Molecular FormulaC18H30N4O7
Molecular Weight414.46 g/mol
Exact Mass414.21
IUPAC Name1-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid
SMILESCCC(C)C(N)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C18H30N4O7/c1-4-9(2)14(19)16(26)20-10(3)15(25)21-11(8-13(23)24)17(27)22-7-5-6-12(22)18(28)29/h9-12,14H,4-8,19H2,1-3H3,(H,20,26)(H,21,25)(H,23,24)(H,28,29)
InChIKeyQDXPKMAUYBYEOT-UHFFFAOYSA-N
XLogP-1.10
TPSA179.13 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 5-1.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18500698
1-[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18221692
1-[2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18262534
1-[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 18293863
1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18502695
1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18295317
1-[2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18246700
1-[1-[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18295694
1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18297491
3-[(2-amino-3-methylpentanoyl)amino]-4-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18502098
1-[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 18224225
1-[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18488359

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid (CID 18500678) is 1-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid is CCC(C)C(N)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QDXPKMAUYBYEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O7/c1-4-9(2)14(19)16(26)20-10(3)15(25)21-11(8-13(23)24)17(27)22-7-5-6-12(22)18(28)29/h9-12,14H,4-8,19H2,1-3H3,(H,20,26)(H,21,25)(H,23,24)(H,28,29).
What are the key properties of 1-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid?
1-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 414.46 g/mol, XLogP of -1.10, 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-amino-3-methylpentanoyl)amino]propanoylamino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18500678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).