(3S,4S,5R)-5-[cyclopentanecarbonyl(3-propan-2-yloxypropyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide

C29H43IN2O8 — CID 6721128

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

(3S,4S,5R)-5-[cyclopentanecarbonyl(3-propan-2-yloxypropyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (PubChem CID 6721128) has the molecular formula C29H43IN2O8 and a molecular weight of 674.57 g/mol. Its IUPAC name is (3S,4S,5R)-5-[cyclopentanecarbonyl(3-propan-2-yloxypropyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-5-[cyclopentanecarbonyl(3-propan-2-yloxypropyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• PubChem CID: 6721128
• Molecular Formula: C29H43IN2O8
• Molecular Weight: 674.57 g/mol
• Exact Mass: 674.21
• IUPAC Name: (3S,4S,5R)-5-[cyclopentanecarbonyl(3-propan-2-yloxypropyl)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(CCCOC(C)C)C(=O)C2CCCC2)[C@@H]1O
• InChI: InChI=1S/C29H43IN2O8/c1-18(2)39-12-6-10-32(29(37)20-7-4-5-8-20)23-15-21(28(36)31-9-11-33)16-24(26(23)35)40-27-22(30)13-19(17-34)14-25(27)38-3/h13-14,16,18,20,23-24,26,33-35H,4-12,15,17H2,1-3H3,(H,31,36)/t23-,24+,26+/m1/s1
• InChIKey: AOKPJCRUMPFFTQ-USZFVNFHSA-N
• XLogP: 2.54
• TPSA: 137.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.57
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-[cyclopentanecarbonyl(3-propan-2-yloxypropyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The IUPAC name of (3S,4S,5R)-5-[cyclopentanecarbonyl(3-propan-2-yloxypropyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (CID 6721128) is (3S,4S,5R)-5-[cyclopentanecarbonyl(3-propan-2-yloxypropyl)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-[cyclopentanecarbonyl(3-propan-2-yloxypropyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The canonical SMILES for (3S,4S,5R)-5-[cyclopentanecarbonyl(3-propan-2-yloxypropyl)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(CCCOC(C)C)C(=O)C2CCCC2)[C@@H]1O.

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

The InChIKey is AOKPJCRUMPFFTQ-USZFVNFHSA-N. The full InChI is InChI=1S/C29H43IN2O8/c1-18(2)39-12-6-10-32(29(37)20-7-4-5-8-20)23-15-21(28(36)31-9-11-33)16-24(26(23)35)40-27-22(30)13-19(17-34)14-25(27)38-3/h13-14,16,18,20,23-24,26,33-35H,4-12,15,17H2,1-3H3,(H,31,36)/t23-,24+,26+/m1/s1.

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

(3S,4S,5R)-5-[cyclopentanecarbonyl(3-propan-2-yloxypropyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide has a molecular weight of 674.57 g/mol, XLogP of 2.54, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-5-[cyclopentanecarbonyl(3-propan-2-yloxypropyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is sourced from PubChem (CID 6721128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).