N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(2-methoxyethyl)oxolane-3-carboxamide

About N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(2-methoxyethyl)oxolane-3-carboxamide

N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(2-methoxyethyl)oxolane-3-carboxamide (PubChem CID 6717440) has the molecular formula C23H31IN2O7 and a molecular weight of 574.41 g/mol. Its IUPAC name is N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(2-methoxyethyl)oxolane-3-carboxamide.

Molecular Properties

Compound Name	N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(2-methoxyethyl)oxolane-3-carboxamide
PubChem CID	6717440
Molecular Formula	C23H31IN2O7
Molecular Weight	574.41 g/mol
Exact Mass	574.12
IUPAC Name	N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(2-methoxyethyl)oxolane-3-carboxamide
SMILES	COCCN(C(=O)C1CCOC1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2ccccc2I)[C@H]1O
InChI	InChI=1S/C23H31IN2O7/c1-31-11-8-26(23(30)15-6-10-32-14-15)18-12-16(22(29)25-7-9-27)13-20(21(18)28)33-19-5-3-2-4-17(19)24/h2-5,13,15,18,20-21,27-28H,6-12,14H2,1H3,(H,25,29)/t15?,18-,20+,21+/m1/s1
InChIKey	FLFFVNJXGBNVPS-FPKOIGIDSA-N
XLogP	0.72
TPSA	117.56 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.41
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(2-methoxyethyl)oxolane-3-carboxamide?

The IUPAC name of N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(2-methoxyethyl)oxolane-3-carboxamide (CID 6717440) is N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(2-methoxyethyl)oxolane-3-carboxamide.

What is the SMILES notation for N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(2-methoxyethyl)oxolane-3-carboxamide?

The canonical SMILES for N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(2-methoxyethyl)oxolane-3-carboxamide is COCCN(C(=O)C1CCOC1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2ccccc2I)[C@H]1O.

What is the InChIKey of N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(2-methoxyethyl)oxolane-3-carboxamide?

The InChIKey is FLFFVNJXGBNVPS-FPKOIGIDSA-N. The full InChI is InChI=1S/C23H31IN2O7/c1-31-11-8-26(23(30)15-6-10-32-14-15)18-12-16(22(29)25-7-9-27)13-20(21(18)28)33-19-5-3-2-4-17(19)24/h2-5,13,15,18,20-21,27-28H,6-12,14H2,1H3,(H,25,29)/t15?,18-,20+,21+/m1/s1.

What are the key properties of N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(2-methoxyethyl)oxolane-3-carboxamide?

N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(2-methoxyethyl)oxolane-3-carboxamide has a molecular weight of 574.41 g/mol, XLogP of 0.72, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(2-methoxyethyl)oxolane-3-carboxamide is sourced from PubChem (CID 6717440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).