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

C28H37IN2O8 — CID 6719562

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

(3S,4S,5R)-5-[cycloheptyl(2-oxobutanoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (PubChem CID 6719562) has the molecular formula C28H37IN2O8 and a molecular weight of 656.51 g/mol. Its IUPAC name is (3S,4S,5R)-5-[cycloheptyl(2-oxobutanoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-5-[cycloheptyl(2-oxobutanoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• PubChem CID: 6719562
• Molecular Formula: C28H37IN2O8
• Molecular Weight: 656.51 g/mol
• Exact Mass: 656.16
• IUPAC Name: (3S,4S,5R)-5-[cycloheptyl(2-oxobutanoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• SMILES: CCC(=O)C(=O)N(C1CCCCCC1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2c(I)cc(C=O)cc2OC)[C@H]1O
• InChI: InChI=1S/C28H37IN2O8/c1-3-22(34)28(37)31(19-8-6-4-5-7-9-19)21-14-18(27(36)30-10-11-32)15-23(25(21)35)39-26-20(29)12-17(16-33)13-24(26)38-2/h12-13,15-16,19,21,23,25,32,35H,3-11,14H2,1-2H3,(H,30,36)/t21-,23+,25+/m1/s1
• InChIKey: OIRJUCSVJWFBFB-VTZPFEBOSA-N
• XLogP: 2.56
• TPSA: 142.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.51
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3S,4S,5R)-5-[cycloheptyl(2-oxobutanoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (CID 6719562) is (3S,4S,5R)-5-[cycloheptyl(2-oxobutanoyl)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-[cycloheptyl(2-oxobutanoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The canonical SMILES for (3S,4S,5R)-5-[cycloheptyl(2-oxobutanoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is CCC(=O)C(=O)N(C1CCCCCC1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2c(I)cc(C=O)cc2OC)[C@H]1O.

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

The InChIKey is OIRJUCSVJWFBFB-VTZPFEBOSA-N. The full InChI is InChI=1S/C28H37IN2O8/c1-3-22(34)28(37)31(19-8-6-4-5-7-9-19)21-14-18(27(36)30-10-11-32)15-23(25(21)35)39-26-20(29)12-17(16-33)13-24(26)38-2/h12-13,15-16,19,21,23,25,32,35H,3-11,14H2,1-2H3,(H,30,36)/t21-,23+,25+/m1/s1.

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

(3S,4S,5R)-5-[cycloheptyl(2-oxobutanoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide has a molecular weight of 656.51 g/mol, XLogP of 2.56, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-5-[cycloheptyl(2-oxobutanoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is sourced from PubChem (CID 6719562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).