(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[2-(3-methoxyphenyl)ethyl-(3-methoxypropanoyl)amino]cyclohexene-1-carboxamide

C28H35IN2O7 — CID 6718142

About (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[2-(3-methoxyphenyl)ethyl-(3-methoxypropanoyl)amino]cyclohexene-1-carboxamide

(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[2-(3-methoxyphenyl)ethyl-(3-methoxypropanoyl)amino]cyclohexene-1-carboxamide (PubChem CID 6718142) has the molecular formula C28H35IN2O7 and a molecular weight of 638.50 g/mol. Its IUPAC name is (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[2-(3-methoxyphenyl)ethyl-(3-methoxypropanoyl)amino]cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[2-(3-methoxyphenyl)ethyl-(3-methoxypropanoyl)amino]cyclohexene-1-carboxamide
• PubChem CID: 6718142
• Molecular Formula: C28H35IN2O7
• Molecular Weight: 638.50 g/mol
• Exact Mass: 638.15
• IUPAC Name: (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[2-(3-methoxyphenyl)ethyl-(3-methoxypropanoyl)amino]cyclohexene-1-carboxamide
• SMILES: COCCC(=O)N(CCc1cccc(OC)c1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2ccccc2I)[C@H]1O
• InChI: InChI=1S/C28H35IN2O7/c1-36-15-11-26(33)31(13-10-19-6-5-7-21(16-19)37-2)23-17-20(28(35)30-12-14-32)18-25(27(23)34)38-24-9-4-3-8-22(24)29/h3-9,16,18,23,25,27,32,34H,10-15,17H2,1-2H3,(H,30,35)/t23-,25+,27+/m1/s1
• InChIKey: DWFWETWXAMZYGD-NIYJGHKDSA-N
• XLogP: 2.32
• TPSA: 117.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.50
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(2-iodophenoxy)-5-[2-(3-methoxyphenyl)ethyl-(3-methoxypropanoyl)amino]cyclohexene-1-carboxamide?

The IUPAC name of (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[2-(3-methoxyphenyl)ethyl-(3-methoxypropanoyl)amino]cyclohexene-1-carboxamide (CID 6718142) is (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[2-(3-methoxyphenyl)ethyl-(3-methoxypropanoyl)amino]cyclohexene-1-carboxamide.

What is the SMILES notation for (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[2-(3-methoxyphenyl)ethyl-(3-methoxypropanoyl)amino]cyclohexene-1-carboxamide?

The canonical SMILES for (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[2-(3-methoxyphenyl)ethyl-(3-methoxypropanoyl)amino]cyclohexene-1-carboxamide is COCCC(=O)N(CCc1cccc(OC)c1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2ccccc2I)[C@H]1O.

What is the InChIKey of (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[2-(3-methoxyphenyl)ethyl-(3-methoxypropanoyl)amino]cyclohexene-1-carboxamide?

The InChIKey is DWFWETWXAMZYGD-NIYJGHKDSA-N. The full InChI is InChI=1S/C28H35IN2O7/c1-36-15-11-26(33)31(13-10-19-6-5-7-21(16-19)37-2)23-17-20(28(35)30-12-14-32)18-25(27(23)34)38-24-9-4-3-8-22(24)29/h3-9,16,18,23,25,27,32,34H,10-15,17H2,1-2H3,(H,30,35)/t23-,25+,27+/m1/s1.

What are the key properties of (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[2-(3-methoxyphenyl)ethyl-(3-methoxypropanoyl)amino]cyclohexene-1-carboxamide?

(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[2-(3-methoxyphenyl)ethyl-(3-methoxypropanoyl)amino]cyclohexene-1-carboxamide has a molecular weight of 638.50 g/mol, XLogP of 2.32, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[2-(3-methoxyphenyl)ethyl-(3-methoxypropanoyl)amino]cyclohexene-1-carboxamide is sourced from PubChem (CID 6718142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).