2-[[1-carboxy-5-[(4-methylcyclohexa-1,3-diene-1-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid

C20H29N3O8 — CID 130459847

IUPAC2-[[1-carboxy-5-[(4-methylcyclohexa-1,3-diene-1-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid
SMILESCC1=CC=C(C(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)CC1
InChIInChI=1S/C20H29N3O8/c1-12-5-7-13(8-6-12)17(26)21-11-3-2-4-14(18(27)28)22-20(31)23-15(19(29)30)9-10-16(24)25/h5,7,14-15H,2-4,6,8-11H2,1H3,(H,21,26)(H,24,25)(H,27,28)(H,29,30)(H2,22,23,31)
InChIKeyVGFMZUMXTGTPPE-UHFFFAOYSA-N
MW439.47 g/mol
LogP1.01
Rot. Bonds13

About 2-[[1-carboxy-5-[(4-methylcyclohexa-1,3-diene-1-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid

2-[[1-carboxy-5-[(4-methylcyclohexa-1,3-diene-1-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 130459847) has the molecular formula C20H29N3O8 and a molecular weight of 439.47 g/mol. Its IUPAC name is 2-[[1-carboxy-5-[(4-methylcyclohexa-1,3-diene-1-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[[1-carboxy-5-[(4-methylcyclohexa-1,3-diene-1-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid
PubChem CID130459847
Molecular FormulaC20H29N3O8
Molecular Weight439.47 g/mol
Exact Mass439.20
IUPAC Name2-[[1-carboxy-5-[(4-methylcyclohexa-1,3-diene-1-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid
SMILESCC1=CC=C(C(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)CC1
InChIInChI=1S/C20H29N3O8/c1-12-5-7-13(8-6-12)17(26)21-11-3-2-4-14(18(27)28)22-20(31)23-15(19(29)30)9-10-16(24)25/h5,7,14-15H,2-4,6,8-11H2,1H3,(H,21,26)(H,24,25)(H,27,28)(H,29,30)(H2,22,23,31)
InChIKeyVGFMZUMXTGTPPE-UHFFFAOYSA-N
XLogP1.01
TPSA182.13 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.47
LogP ≤ 51.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[1-carboxy-5-[(4-methylcyclohexa-1,3-diene-1-carbonyl)amino]pentyl]carbamoylamino]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

(4S)-4-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid
CID 163560118
(2S)-2-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 118400178
2-[[1-carboxy-5-[(6-methylpyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 90695533
2-[[(1S)-1-carboxy-5-[(2-fluoro-4-methylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 145069075
(2S)-2-[[1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid
CID 146551255
CID 90695532
CID 90695532
2-[[1-carboxy-5-(phenylcarbamoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 69004487
(4S)-4-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]-5-oxohexanoic acid
CID 170409546
(2R)-2-[[(1S)-1-carboxy-5-(propan-2-ylamino)pentyl]carbamoylamino]pentanedioic acid
CID 130425498
2-[[(1S)-1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid;ethane;methane
CID 144767958
(2S)-2-[[(1S)-1-carboxy-5-(nonanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 134388434
(2S)-2-[[(1S)-5-(6-acetamidohexanoylamino)-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 126497411

Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxy-5-[(4-methylcyclohexa-1,3-diene-1-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of 2-[[1-carboxy-5-[(4-methylcyclohexa-1,3-diene-1-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid (CID 130459847) is 2-[[1-carboxy-5-[(4-methylcyclohexa-1,3-diene-1-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for 2-[[1-carboxy-5-[(4-methylcyclohexa-1,3-diene-1-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for 2-[[1-carboxy-5-[(4-methylcyclohexa-1,3-diene-1-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid is CC1=CC=C(C(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)CC1.
What is the InChIKey of 2-[[1-carboxy-5-[(4-methylcyclohexa-1,3-diene-1-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid?
The InChIKey is VGFMZUMXTGTPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O8/c1-12-5-7-13(8-6-12)17(26)21-11-3-2-4-14(18(27)28)22-20(31)23-15(19(29)30)9-10-16(24)25/h5,7,14-15H,2-4,6,8-11H2,1H3,(H,21,26)(H,24,25)(H,27,28)(H,29,30)(H2,22,23,31).
What are the key properties of 2-[[1-carboxy-5-[(4-methylcyclohexa-1,3-diene-1-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid?
2-[[1-carboxy-5-[(4-methylcyclohexa-1,3-diene-1-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 439.47 g/mol, XLogP of 1.01, 13 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-carboxy-5-[(4-methylcyclohexa-1,3-diene-1-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 130459847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).