2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid

C22H40N4O5 — CID 18300325

IUPAC2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(N)C(=O)N1CCCC1C(=O)NC(C(=O)NC(CC(C)C)C(=O)O)C(C)C
InChIInChI=1S/C22H40N4O5/c1-12(2)10-15(23)21(29)26-9-7-8-17(26)19(27)25-18(14(5)6)20(28)24-16(22(30)31)11-13(3)4/h12-18H,7-11,23H2,1-6H3,(H,24,28)(H,25,27)(H,30,31)
InChIKeyZCXCISMSEHEWBS-UHFFFAOYSA-N
MW440.59 g/mol
LogP1.11
Rot. Bonds11

About 2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid

2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid (PubChem CID 18300325) has the molecular formula C22H40N4O5 and a molecular weight of 440.59 g/mol. Its IUPAC name is 2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
PubChem CID18300325
Molecular FormulaC22H40N4O5
Molecular Weight440.59 g/mol
Exact Mass440.30
IUPAC Name2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(N)C(=O)N1CCCC1C(=O)NC(C(=O)NC(CC(C)C)C(=O)O)C(C)C
InChIInChI=1S/C22H40N4O5/c1-12(2)10-15(23)21(29)26-9-7-8-17(26)19(27)25-18(14(5)6)20(28)24-16(22(30)31)11-13(3)4/h12-18H,7-11,23H2,1-6H3,(H,24,28)(H,25,27)(H,30,31)
InChIKeyZCXCISMSEHEWBS-UHFFFAOYSA-N
XLogP1.11
TPSA141.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 18300245
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 175987662
2-[[1-[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18300234
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18300121
2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 22703939
2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 22704338
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 18300186
2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 19999448
2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18262354
2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18220026
6-amino-2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoic acid
CID 18252480
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
CID 18300126

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid (CID 18300325) is 2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid is CC(C)CC(N)C(=O)N1CCCC1C(=O)NC(C(=O)NC(CC(C)C)C(=O)O)C(C)C.
What is the InChIKey of 2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid?
The InChIKey is ZCXCISMSEHEWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N4O5/c1-12(2)10-15(23)21(29)26-9-7-8-17(26)19(27)25-18(14(5)6)20(28)24-16(22(30)31)11-13(3)4/h12-18H,7-11,23H2,1-6H3,(H,24,28)(H,25,27)(H,30,31).
What are the key properties of 2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid?
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 440.59 g/mol, XLogP of 1.11, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18300325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).