2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid

C21H36N4O7 — CID 18297068

IUPAC2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)NC(C(=O)O)C(C)CC
InChIInChI=1S/C21H36N4O7/c1-5-11(3)16(22)20(30)25-9-7-8-14(25)19(29)23-13(10-15(26)27)18(28)24-17(21(31)32)12(4)6-2/h11-14,16-17H,5-10,22H2,1-4H3,(H,23,29)(H,24,28)(H,26,27)(H,31,32)
InChIKeyNRUPFKNUJDBPKZ-UHFFFAOYSA-N
MW456.54 g/mol
LogP-0.07
Rot. Bonds12

About 2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid

2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid (PubChem CID 18297068) has the molecular formula C21H36N4O7 and a molecular weight of 456.54 g/mol. Its IUPAC name is 2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
PubChem CID18297068
Molecular FormulaC21H36N4O7
Molecular Weight456.54 g/mol
Exact Mass456.26
IUPAC Name2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)NC(C(=O)O)C(C)CC
InChIInChI=1S/C21H36N4O7/c1-5-11(3)16(22)20(30)25-9-7-8-14(25)19(29)23-13(10-15(26)27)18(28)24-17(21(31)32)12(4)6-2/h11-14,16-17H,5-10,22H2,1-4H3,(H,23,29)(H,24,28)(H,26,27)(H,31,32)
InChIKeyNRUPFKNUJDBPKZ-UHFFFAOYSA-N
XLogP-0.07
TPSA179.13 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 5-0.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18297062
3-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 18297059
4-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid
CID 18297114
5-amino-2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
CID 18297065
(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
2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 19999187
2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18221870
4-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 18297098
2-[[5-amino-2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
CID 18252218
2-[[4-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 18260121
3-[(2-amino-3-methylpentanoyl)amino]-4-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18502098
2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 18751013

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid (CID 18297068) is 2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid is CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)NC(C(=O)O)C(C)CC.
What is the InChIKey of 2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid?
The InChIKey is NRUPFKNUJDBPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O7/c1-5-11(3)16(22)20(30)25-9-7-8-14(25)19(29)23-13(10-15(26)27)18(28)24-17(21(31)32)12(4)6-2/h11-14,16-17H,5-10,22H2,1-4H3,(H,23,29)(H,24,28)(H,26,27)(H,31,32).
What are the key properties of 2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid?
2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid has a molecular weight of 456.54 g/mol, XLogP of -0.07, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18297068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).