N-benzyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]oxolane-2-carboxamide

About N-benzyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]oxolane-2-carboxamide

N-benzyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]oxolane-2-carboxamide (PubChem CID 6721489) has the molecular formula C29H35IN2O8 and a molecular weight of 666.51 g/mol. Its IUPAC name is N-benzyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]oxolane-2-carboxamide.

Molecular Properties

Compound Name	N-benzyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]oxolane-2-carboxamide
PubChem CID	6721489
Molecular Formula	C29H35IN2O8
Molecular Weight	666.51 g/mol
Exact Mass	666.14
IUPAC Name	N-benzyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]oxolane-2-carboxamide
SMILES	COc1cc(CO)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(Cc2ccccc2)C(=O)C2CCCO2)[C@@H]1O
InChI	InChI=1S/C29H35IN2O8/c1-38-25-13-19(17-34)12-21(30)27(25)40-24-15-20(28(36)31-9-10-33)14-22(26(24)35)32(16-18-6-3-2-4-7-18)29(37)23-8-5-11-39-23/h2-4,6-7,12-13,15,22-24,26,33-35H,5,8-11,14,16-17H2,1H3,(H,31,36)/t22-,23?,24+,26+/m1/s1
InChIKey	JOETZMCWNMJEEG-ZHXRIMKLSA-N
XLogP	1.92
TPSA	137.79 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	11
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.51
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]oxolane-2-carboxamide?

The IUPAC name of N-benzyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]oxolane-2-carboxamide (CID 6721489) is N-benzyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]oxolane-2-carboxamide.

What is the SMILES notation for N-benzyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]oxolane-2-carboxamide?

The canonical SMILES for N-benzyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]oxolane-2-carboxamide is COc1cc(CO)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(Cc2ccccc2)C(=O)C2CCCO2)[C@@H]1O.

What is the InChIKey of N-benzyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]oxolane-2-carboxamide?

The InChIKey is JOETZMCWNMJEEG-ZHXRIMKLSA-N. The full InChI is InChI=1S/C29H35IN2O8/c1-38-25-13-19(17-34)12-21(30)27(25)40-24-15-20(28(36)31-9-10-33)14-22(26(24)35)32(16-18-6-3-2-4-7-18)29(37)23-8-5-11-39-23/h2-4,6-7,12-13,15,22-24,26,33-35H,5,8-11,14,16-17H2,1H3,(H,31,36)/t22-,23?,24+,26+/m1/s1.

What are the key properties of N-benzyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]oxolane-2-carboxamide?

N-benzyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]oxolane-2-carboxamide has a molecular weight of 666.51 g/mol, XLogP of 1.92, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]oxolane-2-carboxamide is sourced from PubChem (CID 6721489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).