(3S,4S,5R)-5-[(2-cyclopentylacetyl)-(3-ethoxypropyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide

C29H41IN2O8 — CID 6719316

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

(3S,4S,5R)-5-[(2-cyclopentylacetyl)-(3-ethoxypropyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (PubChem CID 6719316) has the molecular formula C29H41IN2O8 and a molecular weight of 672.56 g/mol. Its IUPAC name is (3S,4S,5R)-5-[(2-cyclopentylacetyl)-(3-ethoxypropyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-5-[(2-cyclopentylacetyl)-(3-ethoxypropyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• PubChem CID: 6719316
• Molecular Formula: C29H41IN2O8
• Molecular Weight: 672.56 g/mol
• Exact Mass: 672.19
• IUPAC Name: (3S,4S,5R)-5-[(2-cyclopentylacetyl)-(3-ethoxypropyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• SMILES: CCOCCCN(C(=O)CC1CCCC1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2c(I)cc(C=O)cc2OC)[C@H]1O
• InChI: InChI=1S/C29H41IN2O8/c1-3-39-12-6-10-32(26(35)15-19-7-4-5-8-19)23-16-21(29(37)31-9-11-33)17-24(27(23)36)40-28-22(30)13-20(18-34)14-25(28)38-2/h13-14,17-19,23-24,27,33,36H,3-12,15-16H2,1-2H3,(H,31,37)/t23-,24+,27+/m1/s1
• InChIKey: JQNRITRAERVXGF-DXBVXKBHSA-N
• XLogP: 2.86
• TPSA: 134.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.56
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-5-[(2-cyclopentylacetyl)-(3-ethoxypropyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The IUPAC name of (3S,4S,5R)-5-[(2-cyclopentylacetyl)-(3-ethoxypropyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (CID 6719316) is (3S,4S,5R)-5-[(2-cyclopentylacetyl)-(3-ethoxypropyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

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

The canonical SMILES for (3S,4S,5R)-5-[(2-cyclopentylacetyl)-(3-ethoxypropyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is CCOCCCN(C(=O)CC1CCCC1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2c(I)cc(C=O)cc2OC)[C@H]1O.

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

The InChIKey is JQNRITRAERVXGF-DXBVXKBHSA-N. The full InChI is InChI=1S/C29H41IN2O8/c1-3-39-12-6-10-32(26(35)15-19-7-4-5-8-19)23-16-21(29(37)31-9-11-33)17-24(27(23)36)40-28-22(30)13-20(18-34)14-25(28)38-2/h13-14,17-19,23-24,27,33,36H,3-12,15-16H2,1-2H3,(H,31,37)/t23-,24+,27+/m1/s1.

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

(3S,4S,5R)-5-[(2-cyclopentylacetyl)-(3-ethoxypropyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide has a molecular weight of 672.56 g/mol, XLogP of 2.86, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-5-[(2-cyclopentylacetyl)-(3-ethoxypropyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is sourced from PubChem (CID 6719316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).