4-[(2-amino-3-methylpentanoyl)amino]-5-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid

C25H36N4O7 — CID 18293704

IUPAC4-[(2-amino-3-methylpentanoyl)amino]-5-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
SMILESCCC(C)C(N)C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C25H36N4O7/c1-3-15(2)21(26)23(33)27-17(11-12-20(30)31)24(34)29-13-7-10-19(29)22(32)28-18(25(35)36)14-16-8-5-4-6-9-16/h4-6,8-9,15,17-19,21H,3,7,10-14,26H2,1-2H3,(H,27,33)(H,28,32)(H,30,31)(H,35,36)
InChIKeyCWOYFITWWIECRB-UHFFFAOYSA-N
MW504.58 g/mol
LogP0.51
Rot. Bonds13

About 4-[(2-amino-3-methylpentanoyl)amino]-5-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid

4-[(2-amino-3-methylpentanoyl)amino]-5-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid (PubChem CID 18293704) has the molecular formula C25H36N4O7 and a molecular weight of 504.58 g/mol. Its IUPAC name is 4-[(2-amino-3-methylpentanoyl)amino]-5-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[(2-amino-3-methylpentanoyl)amino]-5-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
PubChem CID18293704
Molecular FormulaC25H36N4O7
Molecular Weight504.58 g/mol
Exact Mass504.26
IUPAC Name4-[(2-amino-3-methylpentanoyl)amino]-5-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
SMILESCCC(C)C(N)C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C25H36N4O7/c1-3-15(2)21(26)23(33)27-17(11-12-20(30)31)24(34)29-13-7-10-19(29)22(32)28-18(25(35)36)14-16-8-5-4-6-9-16/h4-6,8-9,15,17-19,21H,3,7,10-14,26H2,1-2H3,(H,27,33)(H,28,32)(H,30,31)(H,35,36)
InChIKeyCWOYFITWWIECRB-UHFFFAOYSA-N
XLogP0.51
TPSA179.13 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 50.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
CID 18297111
2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 18297262
2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18296897
2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18293696
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-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 18312530
(4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[(2S)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 175706615
1-[2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 85165337
(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 10234316
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)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 66559191
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 4-[(2-amino-3-methylpentanoyl)amino]-5-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?
The IUPAC name of 4-[(2-amino-3-methylpentanoyl)amino]-5-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid (CID 18293704) is 4-[(2-amino-3-methylpentanoyl)amino]-5-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid.
What is the SMILES notation for 4-[(2-amino-3-methylpentanoyl)amino]-5-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?
The canonical SMILES for 4-[(2-amino-3-methylpentanoyl)amino]-5-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid is CCC(C)C(N)C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 4-[(2-amino-3-methylpentanoyl)amino]-5-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?
The InChIKey is CWOYFITWWIECRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O7/c1-3-15(2)21(26)23(33)27-17(11-12-20(30)31)24(34)29-13-7-10-19(29)22(32)28-18(25(35)36)14-16-8-5-4-6-9-16/h4-6,8-9,15,17-19,21H,3,7,10-14,26H2,1-2H3,(H,27,33)(H,28,32)(H,30,31)(H,35,36).
What are the key properties of 4-[(2-amino-3-methylpentanoyl)amino]-5-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?
4-[(2-amino-3-methylpentanoyl)amino]-5-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid has a molecular weight of 504.58 g/mol, XLogP of 0.51, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-3-methylpentanoyl)amino]-5-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 18293704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).