(3S,4S,5R)-5-[3-cyclopentylpropanoyl-[2-(2-methoxyphenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide

C34H45IN2O8 — CID 6721762

About (3S,4S,5R)-5-[3-cyclopentylpropanoyl-[2-(2-methoxyphenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide

(3S,4S,5R)-5-[3-cyclopentylpropanoyl-[2-(2-methoxyphenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (PubChem CID 6721762) has the molecular formula C34H45IN2O8 and a molecular weight of 736.64 g/mol. Its IUPAC name is (3S,4S,5R)-5-[3-cyclopentylpropanoyl-[2-(2-methoxyphenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-5-[3-cyclopentylpropanoyl-[2-(2-methoxyphenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• PubChem CID: 6721762
• Molecular Formula: C34H45IN2O8
• Molecular Weight: 736.64 g/mol
• Exact Mass: 736.22
• IUPAC Name: (3S,4S,5R)-5-[3-cyclopentylpropanoyl-[2-(2-methoxyphenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• SMILES: COc1ccccc1CCN(C(=O)CCC1CCCC1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2c(I)cc(CO)cc2OC)[C@H]1O
• InChI: InChI=1S/C34H45IN2O8/c1-43-28-10-6-5-9-24(28)13-15-37(31(40)12-11-22-7-3-4-8-22)27-19-25(34(42)36-14-16-38)20-29(32(27)41)45-33-26(35)17-23(21-39)18-30(33)44-2/h5-6,9-10,17-18,20,22,27,29,32,38-39,41H,3-4,7-8,11-16,19,21H2,1-2H3,(H,36,42)/t27-,29+,32+/m1/s1
• InChIKey: HRBBQFKJLDLJJN-IGKQJQGVSA-N
• XLogP: 3.76
• TPSA: 137.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	736.64
LogP ≤ 5	3.76
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-[3-cyclopentylpropanoyl-[2-(2-methoxyphenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The IUPAC name of (3S,4S,5R)-5-[3-cyclopentylpropanoyl-[2-(2-methoxyphenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (CID 6721762) is (3S,4S,5R)-5-[3-cyclopentylpropanoyl-[2-(2-methoxyphenyl)ethyl]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-[3-cyclopentylpropanoyl-[2-(2-methoxyphenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The canonical SMILES for (3S,4S,5R)-5-[3-cyclopentylpropanoyl-[2-(2-methoxyphenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is COc1ccccc1CCN(C(=O)CCC1CCCC1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2c(I)cc(CO)cc2OC)[C@H]1O.

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

The InChIKey is HRBBQFKJLDLJJN-IGKQJQGVSA-N. The full InChI is InChI=1S/C34H45IN2O8/c1-43-28-10-6-5-9-24(28)13-15-37(31(40)12-11-22-7-3-4-8-22)27-19-25(34(42)36-14-16-38)20-29(32(27)41)45-33-26(35)17-23(21-39)18-30(33)44-2/h5-6,9-10,17-18,20,22,27,29,32,38-39,41H,3-4,7-8,11-16,19,21H2,1-2H3,(H,36,42)/t27-,29+,32+/m1/s1.

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

(3S,4S,5R)-5-[3-cyclopentylpropanoyl-[2-(2-methoxyphenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide has a molecular weight of 736.64 g/mol, XLogP of 3.76, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-5-[3-cyclopentylpropanoyl-[2-(2-methoxyphenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is sourced from PubChem (CID 6721762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).