5-[cyclopentyl(pent-4-enoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide

C27H35IN2O7 — CID 4071036

About 5-[cyclopentyl(pent-4-enoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide

5-[cyclopentyl(pent-4-enoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (PubChem CID 4071036) has the molecular formula C27H35IN2O7 and a molecular weight of 626.49 g/mol. Its IUPAC name is 5-[cyclopentyl(pent-4-enoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: 5-[cyclopentyl(pent-4-enoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• PubChem CID: 4071036
• Molecular Formula: C27H35IN2O7
• Molecular Weight: 626.49 g/mol
• Exact Mass: 626.15
• IUPAC Name: 5-[cyclopentyl(pent-4-enoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• SMILES: C=CCCC(=O)N(C1CCCC1)C1CC(C(=O)NCCO)=CC(Oc2c(I)cc(C=O)cc2OC)C1O
• InChI: InChI=1S/C27H35IN2O7/c1-3-4-9-24(33)30(19-7-5-6-8-19)21-14-18(27(35)29-10-11-31)15-22(25(21)34)37-26-20(28)12-17(16-32)13-23(26)36-2/h3,12-13,15-16,19,21-22,25,31,34H,1,4-11,14H2,2H3,(H,29,35)
• InChIKey: UYZYLOYRTZENJS-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 125.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.49
LogP ≤ 5	2.77
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[cyclopentyl(pent-4-enoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The IUPAC name of 5-[cyclopentyl(pent-4-enoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (CID 4071036) is 5-[cyclopentyl(pent-4-enoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

What is the SMILES notation for 5-[cyclopentyl(pent-4-enoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The canonical SMILES for 5-[cyclopentyl(pent-4-enoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is C=CCCC(=O)N(C1CCCC1)C1CC(C(=O)NCCO)=CC(Oc2c(I)cc(C=O)cc2OC)C1O.

What is the InChIKey of 5-[cyclopentyl(pent-4-enoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The InChIKey is UYZYLOYRTZENJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35IN2O7/c1-3-4-9-24(33)30(19-7-5-6-8-19)21-14-18(27(35)29-10-11-31)15-22(25(21)34)37-26-20(28)12-17(16-32)13-23(26)36-2/h3,12-13,15-16,19,21-22,25,31,34H,1,4-11,14H2,2H3,(H,29,35).

What are the key properties of 5-[cyclopentyl(pent-4-enoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

5-[cyclopentyl(pent-4-enoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide has a molecular weight of 626.49 g/mol, XLogP of 2.77, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[cyclopentyl(pent-4-enoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is sourced from PubChem (CID 4071036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).