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

C27H37IN2O7 — CID 6719476

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

(3S,4S,5R)-5-[cyclohexyl(2-methylpropanoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (PubChem CID 6719476) has the molecular formula C27H37IN2O7 and a molecular weight of 628.50 g/mol. Its IUPAC name is (3S,4S,5R)-5-[cyclohexyl(2-methylpropanoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-5-[cyclohexyl(2-methylpropanoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• PubChem CID: 6719476
• Molecular Formula: C27H37IN2O7
• Molecular Weight: 628.50 g/mol
• Exact Mass: 628.16
• IUPAC Name: (3S,4S,5R)-5-[cyclohexyl(2-methylpropanoyl)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(C(=O)C(C)C)C2CCCCC2)[C@@H]1O
• InChI: InChI=1S/C27H37IN2O7/c1-16(2)27(35)30(19-7-5-4-6-8-19)21-13-18(26(34)29-9-10-31)14-22(24(21)33)37-25-20(28)11-17(15-32)12-23(25)36-3/h11-12,14-16,19,21-22,24,31,33H,4-10,13H2,1-3H3,(H,29,34)/t21-,22+,24+/m1/s1
• InChIKey: VSRNFOSXNHZAEL-GPXNEJASSA-N
• XLogP: 2.85
• TPSA: 125.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.50
LogP ≤ 5	2.85
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-[cyclohexyl(2-methylpropanoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The IUPAC name of (3S,4S,5R)-5-[cyclohexyl(2-methylpropanoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (CID 6719476) is (3S,4S,5R)-5-[cyclohexyl(2-methylpropanoyl)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-[cyclohexyl(2-methylpropanoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The canonical SMILES for (3S,4S,5R)-5-[cyclohexyl(2-methylpropanoyl)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(C(=O)C(C)C)C2CCCCC2)[C@@H]1O.

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

The InChIKey is VSRNFOSXNHZAEL-GPXNEJASSA-N. The full InChI is InChI=1S/C27H37IN2O7/c1-16(2)27(35)30(19-7-5-4-6-8-19)21-13-18(26(34)29-9-10-31)14-22(24(21)33)37-25-20(28)11-17(15-32)12-23(25)36-3/h11-12,14-16,19,21-22,24,31,33H,4-10,13H2,1-3H3,(H,29,34)/t21-,22+,24+/m1/s1.

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

(3S,4S,5R)-5-[cyclohexyl(2-methylpropanoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide has a molecular weight of 628.50 g/mol, XLogP of 2.85, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-5-[cyclohexyl(2-methylpropanoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is sourced from PubChem (CID 6719476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).