methyl N-[1-[2-[4-[(1S)-1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]-1-iodoethyl]phenyl]ethynyl]cyclohexyl]carbamate

C32H39IN2O5 — CID 66869654

IUPACmethyl N-[1-[2-[4-[(1S)-1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]-1-iodoethyl]phenyl]ethynyl]cyclohexyl]carbamate
SMILESCOC(=O)NC1(C#Cc2ccc([C@](C)(I)N3CCC(CC(C)(C)O)(c4ccccc4)OC3=O)cc2)CCCCC1
InChIInChI=1S/C32H39IN2O5/c1-29(2,38)23-32(26-11-7-5-8-12-26)21-22-35(28(37)40-32)30(3,33)25-15-13-24(14-16-25)17-20-31(34-27(36)39-4)18-9-6-10-19-31/h5,7-8,11-16,38H,6,9-10,18-19,21-23H2,1-4H3,(H,34,36)/t30-,32?/m1/s1
InChIKeyOPWYABSHWSQQPT-VETVTEPKSA-N
MW658.58 g/mol
LogP6.60
Rot. Bonds6

About methyl N-[1-[2-[4-[(1S)-1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]-1-iodoethyl]phenyl]ethynyl]cyclohexyl]carbamate

methyl N-[1-[2-[4-[(1S)-1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]-1-iodoethyl]phenyl]ethynyl]cyclohexyl]carbamate (PubChem CID 66869654) has the molecular formula C32H39IN2O5 and a molecular weight of 658.58 g/mol. Its IUPAC name is methyl N-[1-[2-[4-[(1S)-1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]-1-iodoethyl]phenyl]ethynyl]cyclohexyl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[2-[4-[(1S)-1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]-1-iodoethyl]phenyl]ethynyl]cyclohexyl]carbamate
PubChem CID66869654
Molecular FormulaC32H39IN2O5
Molecular Weight658.58 g/mol
Exact Mass658.19
IUPAC Namemethyl N-[1-[2-[4-[(1S)-1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]-1-iodoethyl]phenyl]ethynyl]cyclohexyl]carbamate
SMILESCOC(=O)NC1(C#Cc2ccc([C@](C)(I)N3CCC(CC(C)(C)O)(c4ccccc4)OC3=O)cc2)CCCCC1
InChIInChI=1S/C32H39IN2O5/c1-29(2,38)23-32(26-11-7-5-8-12-26)21-22-35(28(37)40-32)30(3,33)25-15-13-24(14-16-25)17-20-31(34-27(36)39-4)18-9-6-10-19-31/h5,7-8,11-16,38H,6,9-10,18-19,21-23H2,1-4H3,(H,34,36)/t30-,32?/m1/s1
InChIKeyOPWYABSHWSQQPT-VETVTEPKSA-N
XLogP6.60
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.58
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl N-[1-[2-[4-[(1S)-1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]-1-iodoethyl]phenyl]ethynyl]cyclohexyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[4-[(1S)-1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]-1-iodoethyl]phenyl]ethynyl]cyclohexyl]carbamate?
The IUPAC name of methyl N-[1-[2-[4-[(1S)-1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]-1-iodoethyl]phenyl]ethynyl]cyclohexyl]carbamate (CID 66869654) is methyl N-[1-[2-[4-[(1S)-1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]-1-iodoethyl]phenyl]ethynyl]cyclohexyl]carbamate.
What is the SMILES notation for methyl N-[1-[2-[4-[(1S)-1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]-1-iodoethyl]phenyl]ethynyl]cyclohexyl]carbamate?
The canonical SMILES for methyl N-[1-[2-[4-[(1S)-1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]-1-iodoethyl]phenyl]ethynyl]cyclohexyl]carbamate is COC(=O)NC1(C#Cc2ccc([C@](C)(I)N3CCC(CC(C)(C)O)(c4ccccc4)OC3=O)cc2)CCCCC1.
What is the InChIKey of methyl N-[1-[2-[4-[(1S)-1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]-1-iodoethyl]phenyl]ethynyl]cyclohexyl]carbamate?
The InChIKey is OPWYABSHWSQQPT-VETVTEPKSA-N. The full InChI is InChI=1S/C32H39IN2O5/c1-29(2,38)23-32(26-11-7-5-8-12-26)21-22-35(28(37)40-32)30(3,33)25-15-13-24(14-16-25)17-20-31(34-27(36)39-4)18-9-6-10-19-31/h5,7-8,11-16,38H,6,9-10,18-19,21-23H2,1-4H3,(H,34,36)/t30-,32?/m1/s1.
What are the key properties of methyl N-[1-[2-[4-[(1S)-1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]-1-iodoethyl]phenyl]ethynyl]cyclohexyl]carbamate?
methyl N-[1-[2-[4-[(1S)-1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]-1-iodoethyl]phenyl]ethynyl]cyclohexyl]carbamate has a molecular weight of 658.58 g/mol, XLogP of 6.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[2-[4-[(1S)-1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]-1-iodoethyl]phenyl]ethynyl]cyclohexyl]carbamate is sourced from PubChem (CID 66869654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).