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

C32H37Cl2IN2O7 — CID 6719885

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

(3S,4S,5R)-5-[3-cyclopentylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (PubChem CID 6719885) has the molecular formula C32H37Cl2IN2O7 and a molecular weight of 759.46 g/mol. Its IUPAC name is (3S,4S,5R)-5-[3-cyclopentylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-5-[3-cyclopentylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• PubChem CID: 6719885
• Molecular Formula: C32H37Cl2IN2O7
• Molecular Weight: 759.46 g/mol
• Exact Mass: 758.10
• IUPAC Name: (3S,4S,5R)-5-[3-cyclopentylpropanoyl-[(2,4-dichlorophenyl)methyl]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(Cc2ccc(Cl)cc2Cl)C(=O)CCC2CCCC2)[C@@H]1O
• InChI: InChI=1S/C32H37Cl2IN2O7/c1-43-28-13-20(18-39)12-25(35)31(28)44-27-15-22(32(42)36-10-11-38)14-26(30(27)41)37(17-21-7-8-23(33)16-24(21)34)29(40)9-6-19-4-2-3-5-19/h7-8,12-13,15-16,18-19,26-27,30,38,41H,2-6,9-11,14,17H2,1H3,(H,36,42)/t26-,27+,30+/m1/s1
• InChIKey: LYANUYBLSVFJOD-WWDWLDGVSA-N
• XLogP: 5.33
• TPSA: 125.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.46
LogP ≤ 5	5.33
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-[3-cyclopentylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The IUPAC name of (3S,4S,5R)-5-[3-cyclopentylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (CID 6719885) is (3S,4S,5R)-5-[3-cyclopentylpropanoyl-[(2,4-dichlorophenyl)methyl]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-[3-cyclopentylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The canonical SMILES for (3S,4S,5R)-5-[3-cyclopentylpropanoyl-[(2,4-dichlorophenyl)methyl]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(Cc2ccc(Cl)cc2Cl)C(=O)CCC2CCCC2)[C@@H]1O.

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

The InChIKey is LYANUYBLSVFJOD-WWDWLDGVSA-N. The full InChI is InChI=1S/C32H37Cl2IN2O7/c1-43-28-13-20(18-39)12-25(35)31(28)44-27-15-22(32(42)36-10-11-38)14-26(30(27)41)37(17-21-7-8-23(33)16-24(21)34)29(40)9-6-19-4-2-3-5-19/h7-8,12-13,15-16,18-19,26-27,30,38,41H,2-6,9-11,14,17H2,1H3,(H,36,42)/t26-,27+,30+/m1/s1.

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

(3S,4S,5R)-5-[3-cyclopentylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide has a molecular weight of 759.46 g/mol, XLogP of 5.33, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-5-[3-cyclopentylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is sourced from PubChem (CID 6719885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).