(2S)-2-[[(1S)-1-carboxy-5-[(4-iodophenyl)carbamoylamino]pentyl]carbamoylamino]pentanedioic acid

C19H25IN4O8 — CID 150926741

IUPAC(2S)-2-[[(1S)-1-carboxy-5-[(4-iodophenyl)carbamoylamino]pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Nc1ccc([125I])cc1)C(=O)O)C(=O)O
InChIInChI=1S/C19H25IN4O8/c20-11-4-6-12(7-5-11)22-18(31)21-10-2-1-3-13(16(27)28)23-19(32)24-14(17(29)30)8-9-15(25)26/h4-7,13-14H,1-3,8-10H2,(H,25,26)(H,27,28)(H,29,30)(H2,21,22,31)(H2,23,24,32)/t13-,14-/m0/s1/i20-2
InChIKeyLFEGKCKGGNXWDV-RFFRYMRHSA-N
MW562.33 g/mol
LogP1.65
Rot. Bonds13

About (2S)-2-[[(1S)-1-carboxy-5-[(4-iodophenyl)carbamoylamino]pentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-5-[(4-iodophenyl)carbamoylamino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 150926741) has the molecular formula C19H25IN4O8 and a molecular weight of 562.33 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[(4-iodophenyl)carbamoylamino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-5-[(4-iodophenyl)carbamoylamino]pentyl]carbamoylamino]pentanedioic acid
PubChem CID150926741
Molecular FormulaC19H25IN4O8
Molecular Weight562.33 g/mol
Exact Mass562.07
IUPAC Name(2S)-2-[[(1S)-1-carboxy-5-[(4-iodophenyl)carbamoylamino]pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Nc1ccc([125I])cc1)C(=O)O)C(=O)O
InChIInChI=1S/C19H25IN4O8/c20-11-4-6-12(7-5-11)22-18(31)21-10-2-1-3-13(16(27)28)23-19(32)24-14(17(29)30)8-9-15(25)26/h4-7,13-14H,1-3,8-10H2,(H,25,26)(H,27,28)(H,29,30)(H2,21,22,31)(H2,23,24,32)/t13-,14-/m0/s1/i20-2
InChIKeyLFEGKCKGGNXWDV-RFFRYMRHSA-N
XLogP1.65
TPSA194.16 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.33
LogP ≤ 51.65
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(1S)-1-carboxy-5-[(4-iodophenyl)carbamoylamino]pentyl]carbamoylamino]pentanedioic acid with MolForge

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Related Compounds

2-[[1-carboxy-5-(phenylcarbamoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 69004487
(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-(carboxymethylcarbamoylamino)-6-(phenylcarbamoylamino)hexanoic acid
CID 143672056
(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
2-[[5-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 67178458
2-[(4-bromophenyl)carbamoylamino]octanedioic acid
CID 91541031
(2S)-2-[[(2S)-4-carboxy-1-(4-iodoanilino)-1-oxobutan-2-yl]carbamoylamino]-6-[(4-sulfamoylphenyl)carbamothioylamino]hexanoic acid
CID 89061903
(2S)-2-[[1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid
CID 146551255
(2S)-2-[[(1S)-5-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 171470743
2-[[1-carboxy-5-[(4-methylphenyl)methylamino]pentyl]carbamoylamino]pentanedioic acid
CID 76666938

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[(4-iodophenyl)carbamoylamino]pentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[(4-iodophenyl)carbamoylamino]pentyl]carbamoylamino]pentanedioic acid (CID 150926741) is (2S)-2-[[(1S)-1-carboxy-5-[(4-iodophenyl)carbamoylamino]pentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-[(4-iodophenyl)carbamoylamino]pentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[(4-iodophenyl)carbamoylamino]pentyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Nc1ccc([125I])cc1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-[(4-iodophenyl)carbamoylamino]pentyl]carbamoylamino]pentanedioic acid?
The InChIKey is LFEGKCKGGNXWDV-RFFRYMRHSA-N. The full InChI is InChI=1S/C19H25IN4O8/c20-11-4-6-12(7-5-11)22-18(31)21-10-2-1-3-13(16(27)28)23-19(32)24-14(17(29)30)8-9-15(25)26/h4-7,13-14H,1-3,8-10H2,(H,25,26)(H,27,28)(H,29,30)(H2,21,22,31)(H2,23,24,32)/t13-,14-/m0/s1/i20-2.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-[(4-iodophenyl)carbamoylamino]pentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-1-carboxy-5-[(4-iodophenyl)carbamoylamino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 562.33 g/mol, XLogP of 1.65, 13 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxy-5-[(4-iodophenyl)carbamoylamino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 150926741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).