(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-[(3-(131I)iodobenzoyl)amino]acetyl]amino]hexanoic acid

C19H20IN3O6 — CID 10720684

IUPAC(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-[(3-(131I)iodobenzoyl)amino]acetyl]amino]hexanoic acid
SMILESO=C(CNC(=O)c1cccc([131I])c1)N[C@@H](CCCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C19H20IN3O6/c20-13-5-3-4-12(10-13)18(27)21-11-15(24)22-14(19(28)29)6-1-2-9-23-16(25)7-8-17(23)26/h3-5,7-8,10,14H,1-2,6,9,11H2,(H,21,27)(H,22,24)(H,28,29)/t14-/m0/s1/i20+4
InChIKeySBWCYBGNPYWBJY-FSQWCJBASA-N
MW517.29 g/mol
LogP0.69
Rot. Bonds10

About (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-[(3-(131I)iodobenzoyl)amino]acetyl]amino]hexanoic acid

(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-[(3-(131I)iodobenzoyl)amino]acetyl]amino]hexanoic acid (PubChem CID 10720684) has the molecular formula C19H20IN3O6 and a molecular weight of 517.29 g/mol. Its IUPAC name is (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-[(3-(131I)iodobenzoyl)amino]acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-[(3-(131I)iodobenzoyl)amino]acetyl]amino]hexanoic acid
PubChem CID10720684
Molecular FormulaC19H20IN3O6
Molecular Weight517.29 g/mol
Exact Mass517.04
IUPAC Name(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-[(3-(131I)iodobenzoyl)amino]acetyl]amino]hexanoic acid
SMILESO=C(CNC(=O)c1cccc([131I])c1)N[C@@H](CCCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C19H20IN3O6/c20-13-5-3-4-12(10-13)18(27)21-11-15(24)22-14(19(28)29)6-1-2-9-23-16(25)7-8-17(23)26/h3-5,7-8,10,14H,1-2,6,9,11H2,(H,21,27)(H,22,24)(H,28,29)/t14-/m0/s1/i20+4
InChIKeySBWCYBGNPYWBJY-FSQWCJBASA-N
XLogP0.69
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.29
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[4-[(3-iodobenzoyl)amino]butanoylamino]hexanoic acid
CID 72713622
(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-(methylamino)acetyl]amino]hexanoic acid;hydrochloride
CID 72713182
tert-butyl (2S)-2-[[2-[[3-(aminomethyl)benzoyl]amino]acetyl]amino]-6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 156688558
(2S)-6-amino-2-[(2-benzamidoacetyl)amino]hexanoic acid
CID 7010495
(2S)-2,6-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid
CID 149461686
6-(2,5-dioxopyrrol-1-yl)-2-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid
CID 155286869
(2S)-2-[[2-[[3-[2-[2-[2-[3-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]benzoyl]amino]acetyl]amino]-6-(2,5-dioxopyrrol-1-yl)hexanoic acid
CID 154642469
(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-[[3-[[[2-[2-[2-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]benzoyl]amino]acetyl]amino]hexanoic acid
CID 162690153
(2S)-6-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid
CID 69465675
6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid
CID 176610853
(2R)-6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid
CID 140938922
2-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]-4-hydroxybutanoic acid
CID 61244023

Frequently Asked Questions

What is the IUPAC name of (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-[(3-(131I)iodobenzoyl)amino]acetyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-[(3-(131I)iodobenzoyl)amino]acetyl]amino]hexanoic acid (CID 10720684) is (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-[(3-(131I)iodobenzoyl)amino]acetyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-[(3-(131I)iodobenzoyl)amino]acetyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-[(3-(131I)iodobenzoyl)amino]acetyl]amino]hexanoic acid is O=C(CNC(=O)c1cccc([131I])c1)N[C@@H](CCCCN1C(=O)C=CC1=O)C(=O)O.
What is the InChIKey of (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-[(3-(131I)iodobenzoyl)amino]acetyl]amino]hexanoic acid?
The InChIKey is SBWCYBGNPYWBJY-FSQWCJBASA-N. The full InChI is InChI=1S/C19H20IN3O6/c20-13-5-3-4-12(10-13)18(27)21-11-15(24)22-14(19(28)29)6-1-2-9-23-16(25)7-8-17(23)26/h3-5,7-8,10,14H,1-2,6,9,11H2,(H,21,27)(H,22,24)(H,28,29)/t14-/m0/s1/i20+4.
What are the key properties of (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-[(3-(131I)iodobenzoyl)amino]acetyl]amino]hexanoic acid?
(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-[(3-(131I)iodobenzoyl)amino]acetyl]amino]hexanoic acid has a molecular weight of 517.29 g/mol, XLogP of 0.69, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-[(3-(131I)iodobenzoyl)amino]acetyl]amino]hexanoic acid is sourced from PubChem (CID 10720684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).