4-amino-2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid

C22H30N6O7 — CID 22657923

IUPAC4-amino-2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
SMILESNC(=O)CC(N)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C22H30N6O7/c23-13(10-17(24)29)21(33)28-8-4-7-16(28)20(32)26-14(9-12-5-2-1-3-6-12)19(31)27-15(22(34)35)11-18(25)30/h1-3,5-6,13-16H,4,7-11,23H2,(H2,24,29)(H2,25,30)(H,26,32)(H,27,31)(H,34,35)
InChIKeyYVHYEMFLFPKKAQ-UHFFFAOYSA-N
MW490.52 g/mol
LogP-2.65
Rot. Bonds12

About 4-amino-2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid (PubChem CID 22657923) has the molecular formula C22H30N6O7 and a molecular weight of 490.52 g/mol. Its IUPAC name is 4-amino-2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
PubChem CID22657923
Molecular FormulaC22H30N6O7
Molecular Weight490.52 g/mol
Exact Mass490.22
IUPAC Name4-amino-2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
SMILESNC(=O)CC(N)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C22H30N6O7/c23-13(10-17(24)29)21(33)28-8-4-7-16(28)20(32)26-14(9-12-5-2-1-3-6-12)19(31)27-15(22(34)35)11-18(25)30/h1-3,5-6,13-16H,4,7-11,23H2,(H2,24,29)(H2,25,30)(H,26,32)(H,27,31)(H,34,35)
InChIKeyYVHYEMFLFPKKAQ-UHFFFAOYSA-N
XLogP-2.65
TPSA228.01 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.52
LogP ≤ 5-2.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

3-amino-4-[2-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252351
4-amino-2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18742962
4-amino-2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18482616
4-amino-2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
CID 22658023
4-amino-2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 18223312
2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 18482627
2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoic acid
CID 22658025
4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 22657739
(2S)-4-amino-2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 71347145
2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 18482619
2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 18308119
(3S)-3-amino-4-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid;hydrochloride
CID 131698155

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid (CID 22657923) is 4-amino-2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid is NC(=O)CC(N)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid?
The InChIKey is YVHYEMFLFPKKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O7/c23-13(10-17(24)29)21(33)28-8-4-7-16(28)20(32)26-14(9-12-5-2-1-3-6-12)19(31)27-15(22(34)35)11-18(25)30/h1-3,5-6,13-16H,4,7-11,23H2,(H2,24,29)(H2,25,30)(H,26,32)(H,27,31)(H,34,35).
What are the key properties of 4-amino-2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid?
4-amino-2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid has a molecular weight of 490.52 g/mol, XLogP of -2.65, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22657923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).