[(E,1R)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate

C32H32IN3O4 — CID 23976618

IUPAC[(E,1R)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate
SMILESCC(C)(CC/C=C/C(=O)Nc1ccccc1N)[C@@H](OC(=O)Nc1cccc2ccccc12)c1cc(I)ccc1O
InChIInChI=1S/C32H32IN3O4/c1-32(2,19-8-7-16-29(38)35-27-14-6-5-13-25(27)34)30(24-20-22(33)17-18-28(24)37)40-31(39)36-26-15-9-11-21-10-3-4-12-23(21)26/h3-7,9-18,20,30,37H,8,19,34H2,1-2H3,(H,35,38)(H,36,39)/b16-7+/t30-/m0/s1
InChIKeyLOZHXSKYCPYNLN-JXEPSOFOSA-N
MW649.53 g/mol
LogP8.02
Rot. Bonds9

About [(E,1R)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate

[(E,1R)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate (PubChem CID 23976618) has the molecular formula C32H32IN3O4 and a molecular weight of 649.53 g/mol. Its IUPAC name is [(E,1R)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate.

Molecular Properties

Compound Name[(E,1R)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate
PubChem CID23976618
Molecular FormulaC32H32IN3O4
Molecular Weight649.53 g/mol
Exact Mass649.14
IUPAC Name[(E,1R)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate
SMILESCC(C)(CC/C=C/C(=O)Nc1ccccc1N)[C@@H](OC(=O)Nc1cccc2ccccc12)c1cc(I)ccc1O
InChIInChI=1S/C32H32IN3O4/c1-32(2,19-8-7-16-29(38)35-27-14-6-5-13-25(27)34)30(24-20-22(33)17-18-28(24)37)40-31(39)36-26-15-9-11-21-10-3-4-12-23(21)26/h3-7,9-18,20,30,37H,8,19,34H2,1-2H3,(H,35,38)(H,36,39)/b16-7+/t30-/m0/s1
InChIKeyLOZHXSKYCPYNLN-JXEPSOFOSA-N
XLogP8.02
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.53
LogP ≤ 58.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E,1R)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate?
The IUPAC name of [(E,1R)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate (CID 23976618) is [(E,1R)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate.
What is the SMILES notation for [(E,1R)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate?
The canonical SMILES for [(E,1R)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate is CC(C)(CC/C=C/C(=O)Nc1ccccc1N)[C@@H](OC(=O)Nc1cccc2ccccc12)c1cc(I)ccc1O.
What is the InChIKey of [(E,1R)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate?
The InChIKey is LOZHXSKYCPYNLN-JXEPSOFOSA-N. The full InChI is InChI=1S/C32H32IN3O4/c1-32(2,19-8-7-16-29(38)35-27-14-6-5-13-25(27)34)30(24-20-22(33)17-18-28(24)37)40-31(39)36-26-15-9-11-21-10-3-4-12-23(21)26/h3-7,9-18,20,30,37H,8,19,34H2,1-2H3,(H,35,38)(H,36,39)/b16-7+/t30-/m0/s1.
What are the key properties of [(E,1R)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate?
[(E,1R)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate has a molecular weight of 649.53 g/mol, XLogP of 8.02, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1R)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate is sourced from PubChem (CID 23976618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).