2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid

C21H29N5O6 — CID 18482241

IUPAC2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
SMILESNC(=O)CCC(N)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCC(=O)O
InChIInChI=1S/C21H29N5O6/c22-14(8-9-17(23)27)19(30)25-15(11-13-5-2-1-3-6-13)21(32)26-10-4-7-16(26)20(31)24-12-18(28)29/h1-3,5-6,14-16H,4,7-12,22H2,(H2,23,27)(H,24,31)(H,25,30)(H,28,29)
InChIKeyDXJHRCFUKUDIHV-UHFFFAOYSA-N
MW447.49 g/mol
LogP-1.50
Rot. Bonds11

About 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid

2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid (PubChem CID 18482241) has the molecular formula C21H29N5O6 and a molecular weight of 447.49 g/mol. Its IUPAC name is 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
PubChem CID18482241
Molecular FormulaC21H29N5O6
Molecular Weight447.49 g/mol
Exact Mass447.21
IUPAC Name2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
SMILESNC(=O)CCC(N)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCC(=O)O
InChIInChI=1S/C21H29N5O6/c22-14(8-9-17(23)27)19(30)25-15(11-13-5-2-1-3-6-13)21(32)26-10-4-7-16(26)20(31)24-12-18(28)29/h1-3,5-6,14-16H,4,7-12,22H2,(H2,23,27)(H,24,31)(H,25,30)(H,28,29)
InChIKeyDXJHRCFUKUDIHV-UHFFFAOYSA-N
XLogP-1.50
TPSA184.92 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 5-1.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 18482237
4-amino-5-[[1-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22698072
(2R)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 145455469
(2S)-5-amino-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 175806879
2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 18482243
2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 10809527
2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 18482627
2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 18482619
2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 175725954
4-amino-5-[[1-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22698077
(2S)-1-[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 11388247
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
CID 166628218

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid (CID 18482241) is 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid is NC(=O)CCC(N)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCC(=O)O.
What is the InChIKey of 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid?
The InChIKey is DXJHRCFUKUDIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O6/c22-14(8-9-17(23)27)19(30)25-15(11-13-5-2-1-3-6-13)21(32)26-10-4-7-16(26)20(31)24-12-18(28)29/h1-3,5-6,14-16H,4,7-12,22H2,(H2,23,27)(H,24,31)(H,25,30)(H,28,29).
What are the key properties of 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid?
2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid has a molecular weight of 447.49 g/mol, XLogP of -1.50, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 18482241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).