5-[cycloheptyl-(2-phenylacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide

C32H41IN2O7 — CID 5164661

About 5-[cycloheptyl-(2-phenylacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide

5-[cycloheptyl-(2-phenylacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (PubChem CID 5164661) has the molecular formula C32H41IN2O7 and a molecular weight of 692.59 g/mol. Its IUPAC name is 5-[cycloheptyl-(2-phenylacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: 5-[cycloheptyl-(2-phenylacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• PubChem CID: 5164661
• Molecular Formula: C32H41IN2O7
• Molecular Weight: 692.59 g/mol
• Exact Mass: 692.20
• IUPAC Name: 5-[cycloheptyl-(2-phenylacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• SMILES: COc1cc(CO)cc(I)c1OC1C=C(C(=O)NCCO)CC(N(C(=O)Cc2ccccc2)C2CCCCCC2)C1O
• InChI: InChI=1S/C32H41IN2O7/c1-41-28-16-22(20-37)15-25(33)31(28)42-27-19-23(32(40)34-13-14-36)18-26(30(27)39)35(24-11-7-2-3-8-12-24)29(38)17-21-9-5-4-6-10-21/h4-6,9-10,15-16,19,24,26-27,30,36-37,39H,2-3,7-8,11-14,17-18,20H2,1H3,(H,34,40)
• InChIKey: ZGPNSMSPNDWYPK-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 128.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.59
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	4
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 5-[cycloheptyl-(2-phenylacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The IUPAC name of 5-[cycloheptyl-(2-phenylacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (CID 5164661) is 5-[cycloheptyl-(2-phenylacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide.

What is the SMILES notation for 5-[cycloheptyl-(2-phenylacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The canonical SMILES for 5-[cycloheptyl-(2-phenylacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is COc1cc(CO)cc(I)c1OC1C=C(C(=O)NCCO)CC(N(C(=O)Cc2ccccc2)C2CCCCCC2)C1O.

What is the InChIKey of 5-[cycloheptyl-(2-phenylacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The InChIKey is ZGPNSMSPNDWYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41IN2O7/c1-41-28-16-22(20-37)15-25(33)31(28)42-27-19-23(32(40)34-13-14-36)18-26(30(27)39)35(24-11-7-2-3-8-12-24)29(38)17-21-9-5-4-6-10-21/h4-6,9-10,15-16,19,24,26-27,30,36-37,39H,2-3,7-8,11-14,17-18,20H2,1H3,(H,34,40).

What are the key properties of 5-[cycloheptyl-(2-phenylacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

5-[cycloheptyl-(2-phenylacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide has a molecular weight of 692.59 g/mol, XLogP of 3.50, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[cycloheptyl-(2-phenylacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is sourced from PubChem (CID 5164661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).