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

C29H35IN2O8 — CID 6719781

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

(3S,4S,5R)-5-[(2-ethoxyacetyl)-[(4-methylphenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (PubChem CID 6719781) has the molecular formula C29H35IN2O8 and a molecular weight of 666.51 g/mol. Its IUPAC name is (3S,4S,5R)-5-[(2-ethoxyacetyl)-[(4-methylphenyl)methyl]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-ethoxyacetyl)-[(4-methylphenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• PubChem CID: 6719781
• Molecular Formula: C29H35IN2O8
• Molecular Weight: 666.51 g/mol
• Exact Mass: 666.14
• IUPAC Name: (3S,4S,5R)-5-[(2-ethoxyacetyl)-[(4-methylphenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• SMILES: CCOCC(=O)N(Cc1ccc(C)cc1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2c(I)cc(C=O)cc2OC)[C@H]1O
• InChI: InChI=1S/C29H35IN2O8/c1-4-39-17-26(35)32(15-19-7-5-18(2)6-8-19)23-13-21(29(37)31-9-10-33)14-24(27(23)36)40-28-22(30)11-20(16-34)12-25(28)38-3/h5-8,11-12,14,16,23-24,27,33,36H,4,9-10,13,15,17H2,1-3H3,(H,31,37)/t23-,24+,27+/m1/s1
• InChIKey: MAMXIADNLHGAGH-DXBVXKBHSA-N
• XLogP: 2.40
• TPSA: 134.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.51
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-5-[(2-ethoxyacetyl)-[(4-methylphenyl)methyl]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-ethoxyacetyl)-[(4-methylphenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (CID 6719781) is (3S,4S,5R)-5-[(2-ethoxyacetyl)-[(4-methylphenyl)methyl]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-ethoxyacetyl)-[(4-methylphenyl)methyl]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-ethoxyacetyl)-[(4-methylphenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is CCOCC(=O)N(Cc1ccc(C)cc1)[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-ethoxyacetyl)-[(4-methylphenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The InChIKey is MAMXIADNLHGAGH-DXBVXKBHSA-N. The full InChI is InChI=1S/C29H35IN2O8/c1-4-39-17-26(35)32(15-19-7-5-18(2)6-8-19)23-13-21(29(37)31-9-10-33)14-24(27(23)36)40-28-22(30)11-20(16-34)12-25(28)38-3/h5-8,11-12,14,16,23-24,27,33,36H,4,9-10,13,15,17H2,1-3H3,(H,31,37)/t23-,24+,27+/m1/s1.

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

(3S,4S,5R)-5-[(2-ethoxyacetyl)-[(4-methylphenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide has a molecular weight of 666.51 g/mol, XLogP of 2.40, 13 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-ethoxyacetyl)-[(4-methylphenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is sourced from PubChem (CID 6719781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).