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

C29H35IN2O7 — CID 6719687

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

(3S,4S,5R)-5-[benzyl(3-methylbutanoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (PubChem CID 6719687) has the molecular formula C29H35IN2O7 and a molecular weight of 650.51 g/mol. Its IUPAC name is (3S,4S,5R)-5-[benzyl(3-methylbutanoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-5-[benzyl(3-methylbutanoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• PubChem CID: 6719687
• Molecular Formula: C29H35IN2O7
• Molecular Weight: 650.51 g/mol
• Exact Mass: 650.15
• IUPAC Name: (3S,4S,5R)-5-[benzyl(3-methylbutanoyl)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(Cc2ccccc2)C(=O)CC(C)C)[C@@H]1O
• InChI: InChI=1S/C29H35IN2O7/c1-18(2)11-26(35)32(16-19-7-5-4-6-8-19)23-14-21(29(37)31-9-10-33)15-24(27(23)36)39-28-22(30)12-20(17-34)13-25(28)38-3/h4-8,12-13,15,17-18,23-24,27,33,36H,9-11,14,16H2,1-3H3,(H,31,37)/t23-,24+,27+/m1/s1
• InChIKey: NCJPIGRHSAURIS-DXBVXKBHSA-N
• XLogP: 3.10
• TPSA: 125.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.51
LogP ≤ 5	3.10
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-[benzyl(3-methylbutanoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The IUPAC name of (3S,4S,5R)-5-[benzyl(3-methylbutanoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (CID 6719687) is (3S,4S,5R)-5-[benzyl(3-methylbutanoyl)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-[benzyl(3-methylbutanoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The canonical SMILES for (3S,4S,5R)-5-[benzyl(3-methylbutanoyl)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(Cc2ccccc2)C(=O)CC(C)C)[C@@H]1O.

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

The InChIKey is NCJPIGRHSAURIS-DXBVXKBHSA-N. The full InChI is InChI=1S/C29H35IN2O7/c1-18(2)11-26(35)32(16-19-7-5-4-6-8-19)23-14-21(29(37)31-9-10-33)15-24(27(23)36)39-28-22(30)12-20(17-34)13-25(28)38-3/h4-8,12-13,15,17-18,23-24,27,33,36H,9-11,14,16H2,1-3H3,(H,31,37)/t23-,24+,27+/m1/s1.

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

(3S,4S,5R)-5-[benzyl(3-methylbutanoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide has a molecular weight of 650.51 g/mol, XLogP of 3.10, 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-[benzyl(3-methylbutanoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is sourced from PubChem (CID 6719687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).