4-amino-2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid

C21H29N5O7 — CID 18742962

IUPAC4-amino-2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(N)CO)C(=O)O
InChIInChI=1S/C21H29N5O7/c22-13(11-27)20(31)26-8-4-7-16(26)19(30)24-14(9-12-5-2-1-3-6-12)18(29)25-15(21(32)33)10-17(23)28/h1-3,5-6,13-16,27H,4,7-11,22H2,(H2,23,28)(H,24,30)(H,25,29)(H,32,33)
InChIKeyNQDYGARFIFDWKL-UHFFFAOYSA-N
MW463.49 g/mol
LogP-2.53
Rot. Bonds11

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

4-amino-2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid (PubChem CID 18742962) has the molecular formula C21H29N5O7 and a molecular weight of 463.49 g/mol. Its IUPAC name is 4-amino-2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
PubChem CID18742962
Molecular FormulaC21H29N5O7
Molecular Weight463.49 g/mol
Exact Mass463.21
IUPAC Name4-amino-2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(N)CO)C(=O)O
InChIInChI=1S/C21H29N5O7/c22-13(11-27)20(31)26-8-4-7-16(26)19(30)24-14(9-12-5-2-1-3-6-12)18(29)25-15(21(32)33)10-17(23)28/h1-3,5-6,13-16,27H,4,7-11,22H2,(H2,23,28)(H,24,30)(H,25,29)(H,32,33)
InChIKeyNQDYGARFIFDWKL-UHFFFAOYSA-N
XLogP-2.53
TPSA205.15 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.49
LogP ≤ 5-2.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 22657923
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-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18482616
4-amino-2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 18223312
4-amino-2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
CID 22658023
2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 18482627
1-[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 18742356
5-amino-2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
CID 18743066
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 18300211
2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 18482619
1-[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18742974
2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 18308119

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid (CID 18742962) is 4-amino-2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid is NC(=O)CC(NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(N)CO)C(=O)O.
What is the InChIKey of 4-amino-2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid?
The InChIKey is NQDYGARFIFDWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O7/c22-13(11-27)20(31)26-8-4-7-16(26)19(30)24-14(9-12-5-2-1-3-6-12)18(29)25-15(21(32)33)10-17(23)28/h1-3,5-6,13-16,27H,4,7-11,22H2,(H2,23,28)(H,24,30)(H,25,29)(H,32,33).
What are the key properties of 4-amino-2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid?
4-amino-2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid has a molecular weight of 463.49 g/mol, XLogP of -2.53, 11 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-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18742962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).