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

C29H41IN2O8 — CID 6721253

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

(3S,4S,5R)-5-[(2-cyclopentylacetyl)-[[(2R)-oxolan-2-yl]methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (PubChem CID 6721253) has the molecular formula C29H41IN2O8 and a molecular weight of 672.56 g/mol. Its IUPAC name is (3S,4S,5R)-5-[(2-cyclopentylacetyl)-[[(2R)-oxolan-2-yl]methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-5-[(2-cyclopentylacetyl)-[[(2R)-oxolan-2-yl]methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• PubChem CID: 6721253
• Molecular Formula: C29H41IN2O8
• Molecular Weight: 672.56 g/mol
• Exact Mass: 672.19
• IUPAC Name: (3S,4S,5R)-5-[(2-cyclopentylacetyl)-[[(2R)-oxolan-2-yl]methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]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)CC2CCCC2)[C@@H]1O
• InChI: InChI=1S/C29H41IN2O8/c1-38-25-12-19(17-34)11-22(30)28(25)40-24-15-20(29(37)31-8-9-33)14-23(27(24)36)32(16-21-7-4-10-39-21)26(35)13-18-5-2-3-6-18/h11-12,15,18,21,23-24,27,33-34,36H,2-10,13-14,16-17H2,1H3,(H,31,37)/t21-,23-,24+,27+/m1/s1
• InChIKey: XFRCGBPJHFRFQF-LLUKFRMWSA-N
• XLogP: 2.30
• TPSA: 137.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.56
LogP ≤ 5	2.30
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)-5-[(2-cyclopentylacetyl)-[[(2R)-oxolan-2-yl]methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The IUPAC name of (3S,4S,5R)-5-[(2-cyclopentylacetyl)-[[(2R)-oxolan-2-yl]methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (CID 6721253) is (3S,4S,5R)-5-[(2-cyclopentylacetyl)-[[(2R)-oxolan-2-yl]methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide.

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

The canonical SMILES for (3S,4S,5R)-5-[(2-cyclopentylacetyl)-[[(2R)-oxolan-2-yl]methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]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)CC2CCCC2)[C@@H]1O.

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

The InChIKey is XFRCGBPJHFRFQF-LLUKFRMWSA-N. The full InChI is InChI=1S/C29H41IN2O8/c1-38-25-12-19(17-34)11-22(30)28(25)40-24-15-20(29(37)31-8-9-33)14-23(27(24)36)32(16-21-7-4-10-39-21)26(35)13-18-5-2-3-6-18/h11-12,15,18,21,23-24,27,33-34,36H,2-10,13-14,16-17H2,1H3,(H,31,37)/t21-,23-,24+,27+/m1/s1.

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

(3S,4S,5R)-5-[(2-cyclopentylacetyl)-[[(2R)-oxolan-2-yl]methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide has a molecular weight of 672.56 g/mol, XLogP of 2.30, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-5-[(2-cyclopentylacetyl)-[[(2R)-oxolan-2-yl]methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is sourced from PubChem (CID 6721253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).