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

C35H47IN2O7 — CID 6719616

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

(3S,4S,5R)-5-[1-adamantylmethyl-(2-cyclopentylacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (PubChem CID 6719616) has the molecular formula C35H47IN2O7 and a molecular weight of 734.67 g/mol. Its IUPAC name is (3S,4S,5R)-5-[1-adamantylmethyl-(2-cyclopentylacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-5-[1-adamantylmethyl-(2-cyclopentylacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• PubChem CID: 6719616
• Molecular Formula: C35H47IN2O7
• Molecular Weight: 734.67 g/mol
• Exact Mass: 734.24
• IUPAC Name: (3S,4S,5R)-5-[1-adamantylmethyl-(2-cyclopentylacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• SMILES: COc1cc(C=O)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(CC23CC4CC(CC(C4)C2)C3)C(=O)CC2CCCC2)[C@@H]1O
• InChI: InChI=1S/C35H47IN2O7/c1-44-30-12-25(19-40)11-27(36)33(30)45-29-15-26(34(43)37-6-7-39)14-28(32(29)42)38(31(41)13-21-4-2-3-5-21)20-35-16-22-8-23(17-35)10-24(9-22)18-35/h11-12,15,19,21-24,28-29,32,39,42H,2-10,13-14,16-18,20H2,1H3,(H,37,43)/t22?,23?,24?,28-,29+,32+,35?/m1/s1
• InChIKey: YSDKRYIMFIVBJP-NQPWNVHISA-N
• XLogP: 4.65
• TPSA: 125.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	734.67
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[1-adamantylmethyl-(2-cyclopentylacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The IUPAC name of (3S,4S,5R)-5-[1-adamantylmethyl-(2-cyclopentylacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (CID 6719616) is (3S,4S,5R)-5-[1-adamantylmethyl-(2-cyclopentylacetyl)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-[1-adamantylmethyl-(2-cyclopentylacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The canonical SMILES for (3S,4S,5R)-5-[1-adamantylmethyl-(2-cyclopentylacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is COc1cc(C=O)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(CC23CC4CC(CC(C4)C2)C3)C(=O)CC2CCCC2)[C@@H]1O.

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

The InChIKey is YSDKRYIMFIVBJP-NQPWNVHISA-N. The full InChI is InChI=1S/C35H47IN2O7/c1-44-30-12-25(19-40)11-27(36)33(30)45-29-15-26(34(43)37-6-7-39)14-28(32(29)42)38(31(41)13-21-4-2-3-5-21)20-35-16-22-8-23(17-35)10-24(9-22)18-35/h11-12,15,19,21-24,28-29,32,39,42H,2-10,13-14,16-18,20H2,1H3,(H,37,43)/t22?,23?,24?,28-,29+,32+,35?/m1/s1.

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

(3S,4S,5R)-5-[1-adamantylmethyl-(2-cyclopentylacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide has a molecular weight of 734.67 g/mol, XLogP of 4.65, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-5-[1-adamantylmethyl-(2-cyclopentylacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is sourced from PubChem (CID 6719616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).