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

C30H44IN3O8 — CID 6721433

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

(3S,4S,5R)-5-[(2-cyclopentylacetyl)-(2-morpholin-4-ylethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (PubChem CID 6721433) has the molecular formula C30H44IN3O8 and a molecular weight of 701.60 g/mol. Its IUPAC name is (3S,4S,5R)-5-[(2-cyclopentylacetyl)-(2-morpholin-4-ylethyl)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)-(2-morpholin-4-ylethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• PubChem CID: 6721433
• Molecular Formula: C30H44IN3O8
• Molecular Weight: 701.60 g/mol
• Exact Mass: 701.22
• IUPAC Name: (3S,4S,5R)-5-[(2-cyclopentylacetyl)-(2-morpholin-4-ylethyl)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(CCN2CCOCC2)C(=O)CC2CCCC2)[C@@H]1O
• InChI: InChI=1S/C30H44IN3O8/c1-40-26-15-21(19-36)14-23(31)29(26)42-25-18-22(30(39)32-6-11-35)17-24(28(25)38)34(8-7-33-9-12-41-13-10-33)27(37)16-20-4-2-3-5-20/h14-15,18,20,24-25,28,35-36,38H,2-13,16-17,19H2,1H3,(H,32,39)/t24-,25+,28+/m1/s1
• InChIKey: QTNOUGYWRRGELH-QQNWGBJXSA-N
• XLogP: 1.45
• TPSA: 141.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	701.60
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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)-(2-morpholin-4-ylethyl)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)-(2-morpholin-4-ylethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (CID 6721433) is (3S,4S,5R)-5-[(2-cyclopentylacetyl)-(2-morpholin-4-ylethyl)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)-(2-morpholin-4-ylethyl)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)-(2-morpholin-4-ylethyl)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(CCN2CCOCC2)C(=O)CC2CCCC2)[C@@H]1O.

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

The InChIKey is QTNOUGYWRRGELH-QQNWGBJXSA-N. The full InChI is InChI=1S/C30H44IN3O8/c1-40-26-15-21(19-36)14-23(31)29(26)42-25-18-22(30(39)32-6-11-35)17-24(28(25)38)34(8-7-33-9-12-41-13-10-33)27(37)16-20-4-2-3-5-20/h14-15,18,20,24-25,28,35-36,38H,2-13,16-17,19H2,1H3,(H,32,39)/t24-,25+,28+/m1/s1.

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

(3S,4S,5R)-5-[(2-cyclopentylacetyl)-(2-morpholin-4-ylethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide has a molecular weight of 701.60 g/mol, XLogP of 1.45, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-5-[(2-cyclopentylacetyl)-(2-morpholin-4-ylethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is sourced from PubChem (CID 6721433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).