(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[3-methylbut-2-enoyl-[(4-methylphenyl)methyl]amino]cyclohexene-1-carboxamide

C28H33IN2O5 — CID 6717995

About (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[3-methylbut-2-enoyl-[(4-methylphenyl)methyl]amino]cyclohexene-1-carboxamide

(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[3-methylbut-2-enoyl-[(4-methylphenyl)methyl]amino]cyclohexene-1-carboxamide (PubChem CID 6717995) has the molecular formula C28H33IN2O5 and a molecular weight of 604.49 g/mol. Its IUPAC name is (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[3-methylbut-2-enoyl-[(4-methylphenyl)methyl]amino]cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[3-methylbut-2-enoyl-[(4-methylphenyl)methyl]amino]cyclohexene-1-carboxamide
• PubChem CID: 6717995
• Molecular Formula: C28H33IN2O5
• Molecular Weight: 604.49 g/mol
• Exact Mass: 604.14
• IUPAC Name: (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[3-methylbut-2-enoyl-[(4-methylphenyl)methyl]amino]cyclohexene-1-carboxamide
• SMILES: CC(C)=CC(=O)N(Cc1ccc(C)cc1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2ccccc2I)[C@H]1O
• InChI: InChI=1S/C28H33IN2O5/c1-18(2)14-26(33)31(17-20-10-8-19(3)9-11-20)23-15-21(28(35)30-12-13-32)16-25(27(23)34)36-24-7-5-4-6-22(24)29/h4-11,14,16,23,25,27,32,34H,12-13,15,17H2,1-3H3,(H,30,35)/t23-,25+,27+/m1/s1
• InChIKey: UMRLRTGSQWAHLW-NIYJGHKDSA-N
• XLogP: 3.51
• TPSA: 99.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.49
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[3-methylbut-2-enoyl-[(4-methylphenyl)methyl]amino]cyclohexene-1-carboxamide?

The IUPAC name of (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[3-methylbut-2-enoyl-[(4-methylphenyl)methyl]amino]cyclohexene-1-carboxamide (CID 6717995) is (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[3-methylbut-2-enoyl-[(4-methylphenyl)methyl]amino]cyclohexene-1-carboxamide.

What is the SMILES notation for (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[3-methylbut-2-enoyl-[(4-methylphenyl)methyl]amino]cyclohexene-1-carboxamide?

The canonical SMILES for (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[3-methylbut-2-enoyl-[(4-methylphenyl)methyl]amino]cyclohexene-1-carboxamide is CC(C)=CC(=O)N(Cc1ccc(C)cc1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2ccccc2I)[C@H]1O.

What is the InChIKey of (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[3-methylbut-2-enoyl-[(4-methylphenyl)methyl]amino]cyclohexene-1-carboxamide?

The InChIKey is UMRLRTGSQWAHLW-NIYJGHKDSA-N. The full InChI is InChI=1S/C28H33IN2O5/c1-18(2)14-26(33)31(17-20-10-8-19(3)9-11-20)23-15-21(28(35)30-12-13-32)16-25(27(23)34)36-24-7-5-4-6-22(24)29/h4-11,14,16,23,25,27,32,34H,12-13,15,17H2,1-3H3,(H,30,35)/t23-,25+,27+/m1/s1.

What are the key properties of (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[3-methylbut-2-enoyl-[(4-methylphenyl)methyl]amino]cyclohexene-1-carboxamide?

(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[3-methylbut-2-enoyl-[(4-methylphenyl)methyl]amino]cyclohexene-1-carboxamide has a molecular weight of 604.49 g/mol, XLogP of 3.51, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[3-methylbut-2-enoyl-[(4-methylphenyl)methyl]amino]cyclohexene-1-carboxamide is sourced from PubChem (CID 6717995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).