2-methylpropyl (2S,3R)-2-[[1-ethyl-2-[(2E,4Z)-7-iodo-5-methyl-6-oxoocta-2,4,7-trien-3-yl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate

C27H36IN3O4 — CID 122549764

IUPAC2-methylpropyl (2S,3R)-2-[[1-ethyl-2-[(2E,4Z)-7-iodo-5-methyl-6-oxoocta-2,4,7-trien-3-yl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
SMILESC=C(I)C(=O)/C(C)=C\C(=C/C)c1nc2cc(CN[C@H](C(=O)OCC(C)C)[C@@H](C)O)ccc2n1CC
InChIInChI=1S/C27H36IN3O4/c1-8-21(12-17(5)25(33)18(6)28)26-30-22-13-20(10-11-23(22)31(26)9-2)14-29-24(19(7)32)27(34)35-15-16(3)4/h8,10-13,16,19,24,29,32H,6,9,14-15H2,1-5,7H3/b17-12-,21-8+/t19-,24+/m1/s1
InChIKeyAPJZFRJDXSDXHW-MBXQWFMSSA-N
MW593.51 g/mol
LogP4.96
Rot. Bonds12

About 2-methylpropyl (2S,3R)-2-[[1-ethyl-2-[(2E,4Z)-7-iodo-5-methyl-6-oxoocta-2,4,7-trien-3-yl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate

2-methylpropyl (2S,3R)-2-[[1-ethyl-2-[(2E,4Z)-7-iodo-5-methyl-6-oxoocta-2,4,7-trien-3-yl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate (PubChem CID 122549764) has the molecular formula C27H36IN3O4 and a molecular weight of 593.51 g/mol. Its IUPAC name is 2-methylpropyl (2S,3R)-2-[[1-ethyl-2-[(2E,4Z)-7-iodo-5-methyl-6-oxoocta-2,4,7-trien-3-yl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate.

Molecular Properties

Compound Name2-methylpropyl (2S,3R)-2-[[1-ethyl-2-[(2E,4Z)-7-iodo-5-methyl-6-oxoocta-2,4,7-trien-3-yl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
PubChem CID122549764
Molecular FormulaC27H36IN3O4
Molecular Weight593.51 g/mol
Exact Mass593.18
IUPAC Name2-methylpropyl (2S,3R)-2-[[1-ethyl-2-[(2E,4Z)-7-iodo-5-methyl-6-oxoocta-2,4,7-trien-3-yl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
SMILESC=C(I)C(=O)/C(C)=C\C(=C/C)c1nc2cc(CN[C@H](C(=O)OCC(C)C)[C@@H](C)O)ccc2n1CC
InChIInChI=1S/C27H36IN3O4/c1-8-21(12-17(5)25(33)18(6)28)26-30-22-13-20(10-11-23(22)31(26)9-2)14-29-24(19(7)32)27(34)35-15-16(3)4/h8,10-13,16,19,24,29,32H,6,9,14-15H2,1-5,7H3/b17-12-,21-8+/t19-,24+/m1/s1
InChIKeyAPJZFRJDXSDXHW-MBXQWFMSSA-N
XLogP4.96
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.51
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-methylpropyl (2S,3R)-2-[[1-ethyl-2-[(2E,4Z)-7-iodo-5-methyl-6-oxoocta-2,4,7-trien-3-yl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2S,3R)-2-[[1-ethyl-2-[(2E,4Z)-7-iodo-5-methyl-6-oxoocta-2,4,7-trien-3-yl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?
The IUPAC name of 2-methylpropyl (2S,3R)-2-[[1-ethyl-2-[(2E,4Z)-7-iodo-5-methyl-6-oxoocta-2,4,7-trien-3-yl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate (CID 122549764) is 2-methylpropyl (2S,3R)-2-[[1-ethyl-2-[(2E,4Z)-7-iodo-5-methyl-6-oxoocta-2,4,7-trien-3-yl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate.
What is the SMILES notation for 2-methylpropyl (2S,3R)-2-[[1-ethyl-2-[(2E,4Z)-7-iodo-5-methyl-6-oxoocta-2,4,7-trien-3-yl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?
The canonical SMILES for 2-methylpropyl (2S,3R)-2-[[1-ethyl-2-[(2E,4Z)-7-iodo-5-methyl-6-oxoocta-2,4,7-trien-3-yl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate is C=C(I)C(=O)/C(C)=C\C(=C/C)c1nc2cc(CN[C@H](C(=O)OCC(C)C)[C@@H](C)O)ccc2n1CC.
What is the InChIKey of 2-methylpropyl (2S,3R)-2-[[1-ethyl-2-[(2E,4Z)-7-iodo-5-methyl-6-oxoocta-2,4,7-trien-3-yl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?
The InChIKey is APJZFRJDXSDXHW-MBXQWFMSSA-N. The full InChI is InChI=1S/C27H36IN3O4/c1-8-21(12-17(5)25(33)18(6)28)26-30-22-13-20(10-11-23(22)31(26)9-2)14-29-24(19(7)32)27(34)35-15-16(3)4/h8,10-13,16,19,24,29,32H,6,9,14-15H2,1-5,7H3/b17-12-,21-8+/t19-,24+/m1/s1.
What are the key properties of 2-methylpropyl (2S,3R)-2-[[1-ethyl-2-[(2E,4Z)-7-iodo-5-methyl-6-oxoocta-2,4,7-trien-3-yl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?
2-methylpropyl (2S,3R)-2-[[1-ethyl-2-[(2E,4Z)-7-iodo-5-methyl-6-oxoocta-2,4,7-trien-3-yl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate has a molecular weight of 593.51 g/mol, XLogP of 4.96, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (2S,3R)-2-[[1-ethyl-2-[(2E,4Z)-7-iodo-5-methyl-6-oxoocta-2,4,7-trien-3-yl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate is sourced from PubChem (CID 122549764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).