2-[[2-[[2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid

C22H38N6O7 — CID 19867878

IUPAC2-[[2-[[2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid
SMILESCC(N)C(=O)N1CCCC1C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)O)C(C)C)C(C)C
InChIInChI=1S/C22H38N6O7/c1-11(2)17(20(32)25-10-16(30)27-18(12(3)4)22(34)35)26-15(29)9-24-19(31)14-7-6-8-28(14)21(33)13(5)23/h11-14,17-18H,6-10,23H2,1-5H3,(H,24,31)(H,25,32)(H,26,29)(H,27,30)(H,34,35)
InChIKeyBSQTUVXJJUHMPJ-UHFFFAOYSA-N
MW498.58 g/mol
LogP-2.08
Rot. Bonds12

About 2-[[2-[[2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid

2-[[2-[[2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid (PubChem CID 19867878) has the molecular formula C22H38N6O7 and a molecular weight of 498.58 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid
PubChem CID19867878
Molecular FormulaC22H38N6O7
Molecular Weight498.58 g/mol
Exact Mass498.28
IUPAC Name2-[[2-[[2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid
SMILESCC(N)C(=O)N1CCCC1C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)O)C(C)C)C(C)C
InChIInChI=1S/C22H38N6O7/c1-11(2)17(20(32)25-10-16(30)27-18(12(3)4)22(34)35)26-15(29)9-24-19(31)14-7-6-8-28(14)21(33)13(5)23/h11-14,17-18H,6-10,23H2,1-5H3,(H,24,31)(H,25,32)(H,26,29)(H,27,30)(H,34,35)
InChIKeyBSQTUVXJJUHMPJ-UHFFFAOYSA-N
XLogP-2.08
TPSA200.03 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 5-2.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 19999277
2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 175746831
2-[[1-[2-[2-[[2-(2-aminopropanoylamino)acetyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18759408
2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 122398029
6-amino-2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoic acid
CID 18238282
(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 101096464
2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 101387541
2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 23277019
2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 175723949
(2S)-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide
CID 25148690
2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 18246230
2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid;bis(2,2,2-trifluoroacetic acid)
CID 175958805

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-[[2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid (CID 19867878) is 2-[[2-[[2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-[[2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-[[2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid is CC(N)C(=O)N1CCCC1C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)O)C(C)C)C(C)C.
What is the InChIKey of 2-[[2-[[2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid?
The InChIKey is BSQTUVXJJUHMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N6O7/c1-11(2)17(20(32)25-10-16(30)27-18(12(3)4)22(34)35)26-15(29)9-24-19(31)14-7-6-8-28(14)21(33)13(5)23/h11-14,17-18H,6-10,23H2,1-5H3,(H,24,31)(H,25,32)(H,26,29)(H,27,30)(H,34,35).
What are the key properties of 2-[[2-[[2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid?
2-[[2-[[2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid has a molecular weight of 498.58 g/mol, XLogP of -2.08, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 19867878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).