(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[[(2S)-oxolan-2-yl]methyl-(2-phenylacetyl)amino]cyclohexene-1-carboxamide

C30H37IN2O8 — CID 6721228

About (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[[(2S)-oxolan-2-yl]methyl-(2-phenylacetyl)amino]cyclohexene-1-carboxamide

(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[[(2S)-oxolan-2-yl]methyl-(2-phenylacetyl)amino]cyclohexene-1-carboxamide (PubChem CID 6721228) has the molecular formula C30H37IN2O8 and a molecular weight of 680.54 g/mol. Its IUPAC name is (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[[(2S)-oxolan-2-yl]methyl-(2-phenylacetyl)amino]cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[[(2S)-oxolan-2-yl]methyl-(2-phenylacetyl)amino]cyclohexene-1-carboxamide
• PubChem CID: 6721228
• Molecular Formula: C30H37IN2O8
• Molecular Weight: 680.54 g/mol
• Exact Mass: 680.16
• IUPAC Name: (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[[(2S)-oxolan-2-yl]methyl-(2-phenylacetyl)amino]cyclohexene-1-carboxamide
• SMILES: COc1cc(CO)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(C[C@@H]2CCCO2)C(=O)Cc2ccccc2)[C@@H]1O
• InChI: InChI=1S/C30H37IN2O8/c1-39-26-13-20(18-35)12-23(31)29(26)41-25-16-21(30(38)32-9-10-34)15-24(28(25)37)33(17-22-8-5-11-40-22)27(36)14-19-6-3-2-4-7-19/h2-4,6-7,12-13,16,22,24-25,28,34-35,37H,5,8-11,14-15,17-18H2,1H3,(H,32,38)/t22-,24+,25-,28-/m0/s1
• InChIKey: QYLCFTNXODGWIA-AUPQMISCSA-N
• XLogP: 1.96
• TPSA: 137.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.54
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[[(2S)-oxolan-2-yl]methyl-(2-phenylacetyl)amino]cyclohexene-1-carboxamide?

The IUPAC name of (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[[(2S)-oxolan-2-yl]methyl-(2-phenylacetyl)amino]cyclohexene-1-carboxamide (CID 6721228) is (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[[(2S)-oxolan-2-yl]methyl-(2-phenylacetyl)amino]cyclohexene-1-carboxamide.

What is the SMILES notation for (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[[(2S)-oxolan-2-yl]methyl-(2-phenylacetyl)amino]cyclohexene-1-carboxamide?

The canonical SMILES for (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[[(2S)-oxolan-2-yl]methyl-(2-phenylacetyl)amino]cyclohexene-1-carboxamide is COc1cc(CO)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(C[C@@H]2CCCO2)C(=O)Cc2ccccc2)[C@@H]1O.

What is the InChIKey of (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[[(2S)-oxolan-2-yl]methyl-(2-phenylacetyl)amino]cyclohexene-1-carboxamide?

The InChIKey is QYLCFTNXODGWIA-AUPQMISCSA-N. The full InChI is InChI=1S/C30H37IN2O8/c1-39-26-13-20(18-35)12-23(31)29(26)41-25-16-21(30(38)32-9-10-34)15-24(28(25)37)33(17-22-8-5-11-40-22)27(36)14-19-6-3-2-4-7-19/h2-4,6-7,12-13,16,22,24-25,28,34-35,37H,5,8-11,14-15,17-18H2,1H3,(H,32,38)/t22-,24+,25-,28-/m0/s1.

What are the key properties of (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[[(2S)-oxolan-2-yl]methyl-(2-phenylacetyl)amino]cyclohexene-1-carboxamide?

(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[[(2S)-oxolan-2-yl]methyl-(2-phenylacetyl)amino]cyclohexene-1-carboxamide has a molecular weight of 680.54 g/mol, XLogP of 1.96, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[[(2S)-oxolan-2-yl]methyl-(2-phenylacetyl)amino]cyclohexene-1-carboxamide is sourced from PubChem (CID 6721228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).