(2R)-2-[[(2R)-2-amino-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoyl]amino]pentanedioic acid

C16H22N4O8 — CID 137489718

IUPAC(2R)-2-[[(2R)-2-amino-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoyl]amino]pentanedioic acid
SMILESN[C@H](CCC(=O)NCCN1C(=O)C=CC1=O)C(=O)N[C@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C16H22N4O8/c17-9(15(26)19-10(16(27)28)2-6-14(24)25)1-3-11(21)18-7-8-20-12(22)4-5-13(20)23/h4-5,9-10H,1-3,6-8,17H2,(H,18,21)(H,19,26)(H,24,25)(H,27,28)/t9-,10-/m1/s1
InChIKeyLQCRPIUZYCMENX-NXEZZACHSA-N
MW398.37 g/mol
LogP-2.43
Rot. Bonds12

About (2R)-2-[[(2R)-2-amino-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoyl]amino]pentanedioic acid

(2R)-2-[[(2R)-2-amino-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoyl]amino]pentanedioic acid (PubChem CID 137489718) has the molecular formula C16H22N4O8 and a molecular weight of 398.37 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-amino-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2R)-2-[[(2R)-2-amino-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoyl]amino]pentanedioic acid
PubChem CID137489718
Molecular FormulaC16H22N4O8
Molecular Weight398.37 g/mol
Exact Mass398.14
IUPAC Name(2R)-2-[[(2R)-2-amino-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoyl]amino]pentanedioic acid
SMILESN[C@H](CCC(=O)NCCN1C(=O)C=CC1=O)C(=O)N[C@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C16H22N4O8/c17-9(15(26)19-10(16(27)28)2-6-14(24)25)1-3-11(21)18-7-8-20-12(22)4-5-13(20)23/h4-5,9-10H,1-3,6-8,17H2,(H,18,21)(H,19,26)(H,24,25)(H,27,28)/t9-,10-/m1/s1
InChIKeyLQCRPIUZYCMENX-NXEZZACHSA-N
XLogP-2.43
TPSA196.20 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 5-2.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2R)-2-[[(2R)-2-amino-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoyl]amino]pentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 87874231
(2S)-2,6-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid
CID 149461686
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 18265337
2-[[2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18262759
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 67053722
2-[[4-amino-2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
CID 18263297
4-amino-5-[[5-amino-1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18220251
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 22698681
4-amino-5-[[1,5-bis(dodecylamino)-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 59935089
2-[[2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]acetyl]amino]propanoic acid
CID 135272526
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 175912300
(2S)-5-amino-2-[[(2S)-2-amino-5-(ethylamino)-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 87920148

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2-amino-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoyl]amino]pentanedioic acid?
The IUPAC name of (2R)-2-[[(2R)-2-amino-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoyl]amino]pentanedioic acid (CID 137489718) is (2R)-2-[[(2R)-2-amino-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoyl]amino]pentanedioic acid.
What is the SMILES notation for (2R)-2-[[(2R)-2-amino-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoyl]amino]pentanedioic acid?
The canonical SMILES for (2R)-2-[[(2R)-2-amino-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoyl]amino]pentanedioic acid is N[C@H](CCC(=O)NCCN1C(=O)C=CC1=O)C(=O)N[C@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-[[(2R)-2-amino-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoyl]amino]pentanedioic acid?
The InChIKey is LQCRPIUZYCMENX-NXEZZACHSA-N. The full InChI is InChI=1S/C16H22N4O8/c17-9(15(26)19-10(16(27)28)2-6-14(24)25)1-3-11(21)18-7-8-20-12(22)4-5-13(20)23/h4-5,9-10H,1-3,6-8,17H2,(H,18,21)(H,19,26)(H,24,25)(H,27,28)/t9-,10-/m1/s1.
What are the key properties of (2R)-2-[[(2R)-2-amino-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoyl]amino]pentanedioic acid?
(2R)-2-[[(2R)-2-amino-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoyl]amino]pentanedioic acid has a molecular weight of 398.37 g/mol, XLogP of -2.43, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R)-2-amino-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoyl]amino]pentanedioic acid is sourced from PubChem (CID 137489718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).