(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[(4-methylphenyl)methyl-(2-phenylacetyl)amino]cyclohexene-1-carboxamide

C33H37IN2O7 — CID 6721588

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

(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[(4-methylphenyl)methyl-(2-phenylacetyl)amino]cyclohexene-1-carboxamide (PubChem CID 6721588) has the molecular formula C33H37IN2O7 and a molecular weight of 700.57 g/mol. Its IUPAC name is (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[(4-methylphenyl)methyl-(2-phenylacetyl)amino]cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[(4-methylphenyl)methyl-(2-phenylacetyl)amino]cyclohexene-1-carboxamide
• PubChem CID: 6721588
• Molecular Formula: C33H37IN2O7
• Molecular Weight: 700.57 g/mol
• Exact Mass: 700.16
• IUPAC Name: (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[(4-methylphenyl)methyl-(2-phenylacetyl)amino]cyclohexene-1-carboxamide
• SMILES: COc1cc(CO)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(Cc2ccc(C)cc2)C(=O)Cc2ccccc2)[C@@H]1O
• InChI: InChI=1S/C33H37IN2O7/c1-21-8-10-23(11-9-21)19-36(30(39)16-22-6-4-3-5-7-22)27-17-25(33(41)35-12-13-37)18-28(31(27)40)43-32-26(34)14-24(20-38)15-29(32)42-2/h3-11,14-15,18,27-28,31,37-38,40H,12-13,16-17,19-20H2,1-2H3,(H,35,41)/t27-,28+,31+/m1/s1
• InChIKey: MYYNBBHHWRHCRH-XHWIWGEHSA-N
• XLogP: 3.29
• TPSA: 128.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.57
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[(4-methylphenyl)methyl-(2-phenylacetyl)amino]cyclohexene-1-carboxamide (CID 6721588) is (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[(4-methylphenyl)methyl-(2-phenylacetyl)amino]cyclohexene-1-carboxamide.

What is the SMILES notation for (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[(4-methylphenyl)methyl-(2-phenylacetyl)amino]cyclohexene-1-carboxamide?

The canonical SMILES for (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[(4-methylphenyl)methyl-(2-phenylacetyl)amino]cyclohexene-1-carboxamide is COc1cc(CO)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(Cc2ccc(C)cc2)C(=O)Cc2ccccc2)[C@@H]1O.

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

The InChIKey is MYYNBBHHWRHCRH-XHWIWGEHSA-N. The full InChI is InChI=1S/C33H37IN2O7/c1-21-8-10-23(11-9-21)19-36(30(39)16-22-6-4-3-5-7-22)27-17-25(33(41)35-12-13-37)18-28(31(27)40)43-32-26(34)14-24(20-38)15-29(32)42-2/h3-11,14-15,18,27-28,31,37-38,40H,12-13,16-17,19-20H2,1-2H3,(H,35,41)/t27-,28+,31+/m1/s1.

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

(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[(4-methylphenyl)methyl-(2-phenylacetyl)amino]cyclohexene-1-carboxamide has a molecular weight of 700.57 g/mol, XLogP of 3.29, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[(4-methylphenyl)methyl-(2-phenylacetyl)amino]cyclohexene-1-carboxamide is sourced from PubChem (CID 6721588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).