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

C23H31N5O8 — CID 18482237

IUPAC2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
SMILESNC(=O)CCC(N)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C23H31N5O8/c24-14(8-9-18(25)29)20(32)26-15(11-13-5-2-1-3-6-13)22(34)28-10-4-7-17(28)21(33)27-16(23(35)36)12-19(30)31/h1-3,5-6,14-17H,4,7-12,24H2,(H2,25,29)(H,26,32)(H,27,33)(H,30,31)(H,35,36)
InChIKeyBUENSPAFBYUISH-UHFFFAOYSA-N
MW505.53 g/mol
LogP-1.66
Rot. Bonds13

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

2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid (PubChem CID 18482237) has the molecular formula C23H31N5O8 and a molecular weight of 505.53 g/mol. Its IUPAC name is 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
PubChem CID18482237
Molecular FormulaC23H31N5O8
Molecular Weight505.53 g/mol
Exact Mass505.22
IUPAC Name2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
SMILESNC(=O)CCC(N)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C23H31N5O8/c24-14(8-9-18(25)29)20(32)26-15(11-13-5-2-1-3-6-13)22(34)28-10-4-7-17(28)21(33)27-16(23(35)36)12-19(30)31/h1-3,5-6,14-17H,4,7-12,24H2,(H2,25,29)(H,26,32)(H,27,33)(H,30,31)(H,35,36)
InChIKeyBUENSPAFBYUISH-UHFFFAOYSA-N
XLogP-1.66
TPSA222.22 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.53
LogP ≤ 5-1.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid with MolForge

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Related Compounds

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
4-amino-2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18482616
(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
(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 11397611
2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18482241
2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 18482627
3-amino-4-[[1-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18251982
2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 18482619
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
2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 18483037
2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 18482243
2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18259957

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?
The IUPAC name of 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid (CID 18482237) is 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?
The canonical SMILES for 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid is NC(=O)CCC(N)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?
The InChIKey is BUENSPAFBYUISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O8/c24-14(8-9-18(25)29)20(32)26-15(11-13-5-2-1-3-6-13)22(34)28-10-4-7-17(28)21(33)27-16(23(35)36)12-19(30)31/h1-3,5-6,14-17H,4,7-12,24H2,(H2,25,29)(H,26,32)(H,27,33)(H,30,31)(H,35,36).
What are the key properties of 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?
2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid has a molecular weight of 505.53 g/mol, XLogP of -1.66, 13 rotatable bonds, 6 hydrogen bond donors, and 7 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]butanedioic acid is sourced from PubChem (CID 18482237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).