(2S)-3-[4-[4-[(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoyl]oxyphenoxy]phenyl]-2-(diiodoamino)-2,3-diiodopropanoic acid

C30H20I8N2O7 — CID 54109286

IUPAC(2S)-3-[4-[4-[(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoyl]oxyphenoxy]phenyl]-2-(diiodoamino)-2,3-diiodopropanoic acid
SMILESN[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)Oc1ccc(Oc2ccc(C(I)[C@@](I)(C(=O)O)N(I)I)cc2)cc1
InChIInChI=1S/C30H20I8N2O7/c31-20-12-19(13-21(32)25(20)41)46-26-22(33)9-14(10-23(26)34)11-24(39)28(42)47-18-7-5-17(6-8-18)45-16-3-1-15(2-4-16)27(35)30(36,29(43)44)40(37)38/h1-10,12-13,24,27,41H,11,39H2,(H,43,44)/t24-,27?,30-/m0/s1
InChIKeyNFYBWSACMXSDTO-ZELULNAYSA-N
MW1535.73 g/mol
LogP10.56
Rot. Bonds12

About (2S)-3-[4-[4-[(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoyl]oxyphenoxy]phenyl]-2-(diiodoamino)-2,3-diiodopropanoic acid

(2S)-3-[4-[4-[(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoyl]oxyphenoxy]phenyl]-2-(diiodoamino)-2,3-diiodopropanoic acid (PubChem CID 54109286) has the molecular formula C30H20I8N2O7 and a molecular weight of 1535.73 g/mol. Its IUPAC name is (2S)-3-[4-[4-[(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoyl]oxyphenoxy]phenyl]-2-(diiodoamino)-2,3-diiodopropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[4-[(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoyl]oxyphenoxy]phenyl]-2-(diiodoamino)-2,3-diiodopropanoic acid
PubChem CID54109286
Molecular FormulaC30H20I8N2O7
Molecular Weight1535.73 g/mol
Exact Mass1535.36
IUPAC Name(2S)-3-[4-[4-[(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoyl]oxyphenoxy]phenyl]-2-(diiodoamino)-2,3-diiodopropanoic acid
SMILESN[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)Oc1ccc(Oc2ccc(C(I)[C@@](I)(C(=O)O)N(I)I)cc2)cc1
InChIInChI=1S/C30H20I8N2O7/c31-20-12-19(13-21(32)25(20)41)46-26-22(33)9-14(10-23(26)34)11-24(39)28(42)47-18-7-5-17(6-8-18)45-16-3-1-15(2-4-16)27(35)30(36,29(43)44)40(37)38/h1-10,12-13,24,27,41H,11,39H2,(H,43,44)/t24-,27?,30-/m0/s1
InChIKeyNFYBWSACMXSDTO-ZELULNAYSA-N
XLogP10.56
TPSA131.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001535.73
LogP ≤ 510.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2S)-3-[4-[4-[(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoyl]oxyphenoxy]phenyl]-2-(diiodoamino)-2,3-diiodopropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[4-[(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoyl]oxyphenoxy]phenyl]-2-(diiodoamino)-2,3-diiodopropanoic acid?
The IUPAC name of (2S)-3-[4-[4-[(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoyl]oxyphenoxy]phenyl]-2-(diiodoamino)-2,3-diiodopropanoic acid (CID 54109286) is (2S)-3-[4-[4-[(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoyl]oxyphenoxy]phenyl]-2-(diiodoamino)-2,3-diiodopropanoic acid.
What is the SMILES notation for (2S)-3-[4-[4-[(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoyl]oxyphenoxy]phenyl]-2-(diiodoamino)-2,3-diiodopropanoic acid?
The canonical SMILES for (2S)-3-[4-[4-[(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoyl]oxyphenoxy]phenyl]-2-(diiodoamino)-2,3-diiodopropanoic acid is N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)Oc1ccc(Oc2ccc(C(I)[C@@](I)(C(=O)O)N(I)I)cc2)cc1.
What is the InChIKey of (2S)-3-[4-[4-[(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoyl]oxyphenoxy]phenyl]-2-(diiodoamino)-2,3-diiodopropanoic acid?
The InChIKey is NFYBWSACMXSDTO-ZELULNAYSA-N. The full InChI is InChI=1S/C30H20I8N2O7/c31-20-12-19(13-21(32)25(20)41)46-26-22(33)9-14(10-23(26)34)11-24(39)28(42)47-18-7-5-17(6-8-18)45-16-3-1-15(2-4-16)27(35)30(36,29(43)44)40(37)38/h1-10,12-13,24,27,41H,11,39H2,(H,43,44)/t24-,27?,30-/m0/s1.
What are the key properties of (2S)-3-[4-[4-[(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoyl]oxyphenoxy]phenyl]-2-(diiodoamino)-2,3-diiodopropanoic acid?
(2S)-3-[4-[4-[(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoyl]oxyphenoxy]phenyl]-2-(diiodoamino)-2,3-diiodopropanoic acid has a molecular weight of 1535.73 g/mol, XLogP of 10.56, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[4-[(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoyl]oxyphenoxy]phenyl]-2-(diiodoamino)-2,3-diiodopropanoic acid is sourced from PubChem (CID 54109286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).