3-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid

C18H30N4O7 — CID 18297059

IUPAC3-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
SMILESCCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)O
InChIInChI=1S/C18H30N4O7/c1-4-9(2)14(19)17(27)22-7-5-6-12(22)16(26)21-11(8-13(23)24)15(25)20-10(3)18(28)29/h9-12,14H,4-8,19H2,1-3H3,(H,20,25)(H,21,26)(H,23,24)(H,28,29)
InChIKeyFCNPLNGMRVTYHL-UHFFFAOYSA-N
MW414.46 g/mol
LogP-1.10
Rot. Bonds10

About 3-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid

3-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid (PubChem CID 18297059) has the molecular formula C18H30N4O7 and a molecular weight of 414.46 g/mol. Its IUPAC name is 3-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
PubChem CID18297059
Molecular FormulaC18H30N4O7
Molecular Weight414.46 g/mol
Exact Mass414.21
IUPAC Name3-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
SMILESCCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)O
InChIInChI=1S/C18H30N4O7/c1-4-9(2)14(19)17(27)22-7-5-6-12(22)16(26)21-11(8-13(23)24)15(25)20-10(3)18(28)29/h9-12,14H,4-8,19H2,1-3H3,(H,20,25)(H,21,26)(H,23,24)(H,28,29)
InChIKeyFCNPLNGMRVTYHL-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

4-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 18297098
2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18297062
2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18297068
5-amino-2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
CID 18297065
2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18221870
4-amino-2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
CID 18297299
4-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid
CID 18297114
2-[[5-amino-2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 18297123
2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid
CID 18297138
4-amino-2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 18500884
4-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 18252189
2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18293696

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid?
The IUPAC name of 3-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid (CID 18297059) is 3-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid.
What is the SMILES notation for 3-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid?
The canonical SMILES for 3-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid is CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)O.
What is the InChIKey of 3-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid?
The InChIKey is FCNPLNGMRVTYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O7/c1-4-9(2)14(19)17(27)22-7-5-6-12(22)16(26)21-11(8-13(23)24)15(25)20-10(3)18(28)29/h9-12,14H,4-8,19H2,1-3H3,(H,20,25)(H,21,26)(H,23,24)(H,28,29).
What are the key properties of 3-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid?
3-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic 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 3-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 18297059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).