(2S)-2-[5-[(4-iodophenyl)carbamoylamino]pentylcarbamoylamino]pentanedioic acid

C18H25IN4O6 — CID 71143080

IUPAC(2S)-2-[5-[(4-iodophenyl)carbamoylamino]pentylcarbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)NCCCCCNC(=O)Nc1ccc([131I])cc1)C(=O)O
InChIInChI=1S/C18H25IN4O6/c19-12-4-6-13(7-5-12)22-17(28)20-10-2-1-3-11-21-18(29)23-14(16(26)27)8-9-15(24)25/h4-7,14H,1-3,8-11H2,(H,24,25)(H,26,27)(H2,20,22,28)(H2,21,23,29)/t14-/m0/s1/i19+4
InChIKeyVDFITNRJINCDNX-ULLVVOAZSA-N
MW524.33 g/mol
LogP2.20
Rot. Bonds12

About (2S)-2-[5-[(4-iodophenyl)carbamoylamino]pentylcarbamoylamino]pentanedioic acid

(2S)-2-[5-[(4-iodophenyl)carbamoylamino]pentylcarbamoylamino]pentanedioic acid (PubChem CID 71143080) has the molecular formula C18H25IN4O6 and a molecular weight of 524.33 g/mol. Its IUPAC name is (2S)-2-[5-[(4-iodophenyl)carbamoylamino]pentylcarbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[5-[(4-iodophenyl)carbamoylamino]pentylcarbamoylamino]pentanedioic acid
PubChem CID71143080
Molecular FormulaC18H25IN4O6
Molecular Weight524.33 g/mol
Exact Mass524.08
IUPAC Name(2S)-2-[5-[(4-iodophenyl)carbamoylamino]pentylcarbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)NCCCCCNC(=O)Nc1ccc([131I])cc1)C(=O)O
InChIInChI=1S/C18H25IN4O6/c19-12-4-6-13(7-5-12)22-17(28)20-10-2-1-3-11-21-18(29)23-14(16(26)27)8-9-15(24)25/h4-7,14H,1-3,8-11H2,(H,24,25)(H,26,27)(H2,20,22,28)(H2,21,23,29)/t14-/m0/s1/i19+4
InChIKeyVDFITNRJINCDNX-ULLVVOAZSA-N
XLogP2.20
TPSA156.86 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.33
LogP ≤ 52.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-carboxy-5-(phenylcarbamoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 69004487
(2S)-2-[[(1S)-1-carboxy-5-[(4-iodophenyl)carbamoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 150926741
2-(carboxymethylcarbamoylamino)-6-(phenylcarbamoylamino)hexanoic acid
CID 143672056
2-(pentylcarbamoylamino)pentanedioic acid
CID 61183421
2-[(3,4-dimethylphenyl)carbamoylamino]pentanedioic acid
CID 61189965
(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
(2S)-2-[5-(pyrimidine-4-carbonylamino)pentylcarbamoylamino]pentanedioic acid
CID 130432435
(2S)-2-[5-(pyridazine-3-carbonylamino)pentylcarbamoylamino]pentanedioic acid
CID 130432437
2-[(3,4-difluorophenyl)carbamoylamino]pentanedioic acid
CID 61185609
(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
2-[[5-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 67178458
2-[(4-bromophenyl)carbamoylamino]octanedioic acid
CID 91541031

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[(4-iodophenyl)carbamoylamino]pentylcarbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[5-[(4-iodophenyl)carbamoylamino]pentylcarbamoylamino]pentanedioic acid (CID 71143080) is (2S)-2-[5-[(4-iodophenyl)carbamoylamino]pentylcarbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[5-[(4-iodophenyl)carbamoylamino]pentylcarbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[5-[(4-iodophenyl)carbamoylamino]pentylcarbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)NCCCCCNC(=O)Nc1ccc([131I])cc1)C(=O)O.
What is the InChIKey of (2S)-2-[5-[(4-iodophenyl)carbamoylamino]pentylcarbamoylamino]pentanedioic acid?
The InChIKey is VDFITNRJINCDNX-ULLVVOAZSA-N. The full InChI is InChI=1S/C18H25IN4O6/c19-12-4-6-13(7-5-12)22-17(28)20-10-2-1-3-11-21-18(29)23-14(16(26)27)8-9-15(24)25/h4-7,14H,1-3,8-11H2,(H,24,25)(H,26,27)(H2,20,22,28)(H2,21,23,29)/t14-/m0/s1/i19+4.
What are the key properties of (2S)-2-[5-[(4-iodophenyl)carbamoylamino]pentylcarbamoylamino]pentanedioic acid?
(2S)-2-[5-[(4-iodophenyl)carbamoylamino]pentylcarbamoylamino]pentanedioic acid has a molecular weight of 524.33 g/mol, XLogP of 2.20, 12 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[(4-iodophenyl)carbamoylamino]pentylcarbamoylamino]pentanedioic acid is sourced from PubChem (CID 71143080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).