2-[[1-carboxy-5-(phenylcarbamoylamino)pentyl]carbamoylamino]pentanedioic acid

C19H26N4O8 — CID 69004487

IUPAC2-[[1-carboxy-5-(phenylcarbamoylamino)pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)NC(CCCCNC(=O)Nc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C19H26N4O8/c24-15(25)10-9-14(17(28)29)23-19(31)22-13(16(26)27)8-4-5-11-20-18(30)21-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2,(H,24,25)(H,26,27)(H,28,29)(H2,20,21,30)(H2,22,23,31)
InChIKeyYHGIYVVZAPBHCX-UHFFFAOYSA-N
MW438.44 g/mol
LogP1.05
Rot. Bonds13

About 2-[[1-carboxy-5-(phenylcarbamoylamino)pentyl]carbamoylamino]pentanedioic acid

2-[[1-carboxy-5-(phenylcarbamoylamino)pentyl]carbamoylamino]pentanedioic acid (PubChem CID 69004487) has the molecular formula C19H26N4O8 and a molecular weight of 438.44 g/mol. Its IUPAC name is 2-[[1-carboxy-5-(phenylcarbamoylamino)pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[[1-carboxy-5-(phenylcarbamoylamino)pentyl]carbamoylamino]pentanedioic acid
PubChem CID69004487
Molecular FormulaC19H26N4O8
Molecular Weight438.44 g/mol
Exact Mass438.18
IUPAC Name2-[[1-carboxy-5-(phenylcarbamoylamino)pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)NC(CCCCNC(=O)Nc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C19H26N4O8/c24-15(25)10-9-14(17(28)29)23-19(31)22-13(16(26)27)8-4-5-11-20-18(30)21-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2,(H,24,25)(H,26,27)(H,28,29)(H2,20,21,30)(H2,22,23,31)
InChIKeyYHGIYVVZAPBHCX-UHFFFAOYSA-N
XLogP1.05
TPSA194.16 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.44
LogP ≤ 51.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[1-carboxy-5-(phenylcarbamoylamino)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

(2S)-2-[[(1S)-1-carboxy-5-[(4-iodophenyl)carbamoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 150926741
2-(carboxymethylcarbamoylamino)-6-(phenylcarbamoylamino)hexanoic acid
CID 143672056
(2S)-2-[5-[(4-iodophenyl)carbamoylamino]pentylcarbamoylamino]pentanedioic acid
CID 71143080
(2S)-2-[[(1S)-1-carboxy-5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(2-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 118460060
2-methyl-5-(phenylcarbamoylamino)pentanoic acid
CID 113440698
(2S)-2-[[1-carboxy-5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 144629408
(2S)-2-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 118400178
(2S)-2-[[(1S)-1-carboxy-5-[(3-iodophenyl)methylcarbamoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 24953446
2-[[5-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 67178458
tert-butyl 4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylcarbamoylamino)hexan-2-yl]carbamoylamino]-5-oxohexanoate
CID 58099945
(2S)-2-[[1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid
CID 146551255
2-[[1-carboxy-5-[(4-methylphenyl)methylamino]pentyl]carbamoylamino]pentanedioic acid
CID 76666938

Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxy-5-(phenylcarbamoylamino)pentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of 2-[[1-carboxy-5-(phenylcarbamoylamino)pentyl]carbamoylamino]pentanedioic acid (CID 69004487) is 2-[[1-carboxy-5-(phenylcarbamoylamino)pentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for 2-[[1-carboxy-5-(phenylcarbamoylamino)pentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for 2-[[1-carboxy-5-(phenylcarbamoylamino)pentyl]carbamoylamino]pentanedioic acid is O=C(O)CCC(NC(=O)NC(CCCCNC(=O)Nc1ccccc1)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[1-carboxy-5-(phenylcarbamoylamino)pentyl]carbamoylamino]pentanedioic acid?
The InChIKey is YHGIYVVZAPBHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O8/c24-15(25)10-9-14(17(28)29)23-19(31)22-13(16(26)27)8-4-5-11-20-18(30)21-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2,(H,24,25)(H,26,27)(H,28,29)(H2,20,21,30)(H2,22,23,31).
What are the key properties of 2-[[1-carboxy-5-(phenylcarbamoylamino)pentyl]carbamoylamino]pentanedioic acid?
2-[[1-carboxy-5-(phenylcarbamoylamino)pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 438.44 g/mol, XLogP of 1.05, 13 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-carboxy-5-(phenylcarbamoylamino)pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 69004487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).