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

C35H49IN2O5 — CID 6718000

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

(3S,4S,5R)-5-[dodecanoyl-[(4-methylphenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (PubChem CID 6718000) has the molecular formula C35H49IN2O5 and a molecular weight of 704.69 g/mol. Its IUPAC name is (3S,4S,5R)-5-[dodecanoyl-[(4-methylphenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-5-[dodecanoyl-[(4-methylphenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
• PubChem CID: 6718000
• Molecular Formula: C35H49IN2O5
• Molecular Weight: 704.69 g/mol
• Exact Mass: 704.27
• IUPAC Name: (3S,4S,5R)-5-[dodecanoyl-[(4-methylphenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
• SMILES: CCCCCCCCCCCC(=O)N(Cc1ccc(C)cc1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2ccccc2I)[C@H]1O
• InChI: InChI=1S/C35H49IN2O5/c1-3-4-5-6-7-8-9-10-11-16-33(40)38(25-27-19-17-26(2)18-20-27)30-23-28(35(42)37-21-22-39)24-32(34(30)41)43-31-15-13-12-14-29(31)36/h12-15,17-20,24,30,32,34,39,41H,3-11,16,21-23,25H2,1-2H3,(H,37,42)/t30-,32+,34+/m1/s1
• InChIKey: NOMKYFJMVKNXGY-LLISZCHOSA-N
• XLogP: 6.46
• TPSA: 99.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.69
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,4S,5R)-5-[dodecanoyl-[(4-methylphenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (CID 6718000) is (3S,4S,5R)-5-[dodecanoyl-[(4-methylphenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.

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

The canonical SMILES for (3S,4S,5R)-5-[dodecanoyl-[(4-methylphenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is CCCCCCCCCCCC(=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)-5-[dodecanoyl-[(4-methylphenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?

The InChIKey is NOMKYFJMVKNXGY-LLISZCHOSA-N. The full InChI is InChI=1S/C35H49IN2O5/c1-3-4-5-6-7-8-9-10-11-16-33(40)38(25-27-19-17-26(2)18-20-27)30-23-28(35(42)37-21-22-39)24-32(34(30)41)43-31-15-13-12-14-29(31)36/h12-15,17-20,24,30,32,34,39,41H,3-11,16,21-23,25H2,1-2H3,(H,37,42)/t30-,32+,34+/m1/s1.

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

(3S,4S,5R)-5-[dodecanoyl-[(4-methylphenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide has a molecular weight of 704.69 g/mol, XLogP of 6.46, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-5-[dodecanoyl-[(4-methylphenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is sourced from PubChem (CID 6718000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).