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

C30H37Cl2IN2O5 — CID 6718059

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

(3S,4S,5R)-5-[(3,4-dichlorophenyl)methyl-octanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (PubChem CID 6718059) has the molecular formula C30H37Cl2IN2O5 and a molecular weight of 703.45 g/mol. Its IUPAC name is (3S,4S,5R)-5-[(3,4-dichlorophenyl)methyl-octanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-5-[(3,4-dichlorophenyl)methyl-octanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
• PubChem CID: 6718059
• Molecular Formula: C30H37Cl2IN2O5
• Molecular Weight: 703.45 g/mol
• Exact Mass: 702.11
• IUPAC Name: (3S,4S,5R)-5-[(3,4-dichlorophenyl)methyl-octanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
• SMILES: CCCCCCCC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2ccccc2I)[C@H]1O
• InChI: InChI=1S/C30H37Cl2IN2O5/c1-2-3-4-5-6-11-28(37)35(19-20-12-13-22(31)23(32)16-20)25-17-21(30(39)34-14-15-36)18-27(29(25)38)40-26-10-8-7-9-24(26)33/h7-10,12-13,16,18,25,27,29,36,38H,2-6,11,14-15,17,19H2,1H3,(H,34,39)/t25-,27+,29+/m1/s1
• InChIKey: WZVNBQABKMZITR-WBJKNQCFSA-N
• XLogP: 5.90
• TPSA: 99.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.45
LogP ≤ 5	5.90
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-[(3,4-dichlorophenyl)methyl-octanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?

The IUPAC name of (3S,4S,5R)-5-[(3,4-dichlorophenyl)methyl-octanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (CID 6718059) is (3S,4S,5R)-5-[(3,4-dichlorophenyl)methyl-octanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.

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

The canonical SMILES for (3S,4S,5R)-5-[(3,4-dichlorophenyl)methyl-octanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is CCCCCCCC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2ccccc2I)[C@H]1O.

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

The InChIKey is WZVNBQABKMZITR-WBJKNQCFSA-N. The full InChI is InChI=1S/C30H37Cl2IN2O5/c1-2-3-4-5-6-11-28(37)35(19-20-12-13-22(31)23(32)16-20)25-17-21(30(39)34-14-15-36)18-27(29(25)38)40-26-10-8-7-9-24(26)33/h7-10,12-13,16,18,25,27,29,36,38H,2-6,11,14-15,17,19H2,1H3,(H,34,39)/t25-,27+,29+/m1/s1.

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

(3S,4S,5R)-5-[(3,4-dichlorophenyl)methyl-octanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide has a molecular weight of 703.45 g/mol, XLogP of 5.90, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-5-[(3,4-dichlorophenyl)methyl-octanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is sourced from PubChem (CID 6718059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).