(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[2-(2-methoxyphenyl)ethyl-pent-2-enoylamino]cyclohexene-1-carboxamide

C29H35IN2O6 — CID 6718176

About (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[2-(2-methoxyphenyl)ethyl-pent-2-enoylamino]cyclohexene-1-carboxamide

(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[2-(2-methoxyphenyl)ethyl-pent-2-enoylamino]cyclohexene-1-carboxamide (PubChem CID 6718176) has the molecular formula C29H35IN2O6 and a molecular weight of 634.51 g/mol. Its IUPAC name is (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[2-(2-methoxyphenyl)ethyl-pent-2-enoylamino]cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[2-(2-methoxyphenyl)ethyl-pent-2-enoylamino]cyclohexene-1-carboxamide
• PubChem CID: 6718176
• Molecular Formula: C29H35IN2O6
• Molecular Weight: 634.51 g/mol
• Exact Mass: 634.15
• IUPAC Name: (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[2-(2-methoxyphenyl)ethyl-pent-2-enoylamino]cyclohexene-1-carboxamide
• SMILES: CCC=CC(=O)N(CCc1ccccc1OC)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2ccccc2I)[C@H]1O
• InChI: InChI=1S/C29H35IN2O6/c1-3-4-13-27(34)32(16-14-20-9-5-7-11-24(20)37-2)23-18-21(29(36)31-15-17-33)19-26(28(23)35)38-25-12-8-6-10-22(25)30/h4-13,19,23,26,28,33,35H,3,14-18H2,1-2H3,(H,31,36)/t23-,26+,28+/m1/s1
• InChIKey: KFZIFOZLMSVQRT-KHGZIGHDSA-N
• XLogP: 3.25
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.51
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[2-(2-methoxyphenyl)ethyl-pent-2-enoylamino]cyclohexene-1-carboxamide?

The IUPAC name of (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[2-(2-methoxyphenyl)ethyl-pent-2-enoylamino]cyclohexene-1-carboxamide (CID 6718176) is (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[2-(2-methoxyphenyl)ethyl-pent-2-enoylamino]cyclohexene-1-carboxamide.

What is the SMILES notation for (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[2-(2-methoxyphenyl)ethyl-pent-2-enoylamino]cyclohexene-1-carboxamide?

The canonical SMILES for (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[2-(2-methoxyphenyl)ethyl-pent-2-enoylamino]cyclohexene-1-carboxamide is CCC=CC(=O)N(CCc1ccccc1OC)[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-[2-(2-methoxyphenyl)ethyl-pent-2-enoylamino]cyclohexene-1-carboxamide?

The InChIKey is KFZIFOZLMSVQRT-KHGZIGHDSA-N. The full InChI is InChI=1S/C29H35IN2O6/c1-3-4-13-27(34)32(16-14-20-9-5-7-11-24(20)37-2)23-18-21(29(36)31-15-17-33)19-26(28(23)35)38-25-12-8-6-10-22(25)30/h4-13,19,23,26,28,33,35H,3,14-18H2,1-2H3,(H,31,36)/t23-,26+,28+/m1/s1.

What are the key properties of (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[2-(2-methoxyphenyl)ethyl-pent-2-enoylamino]cyclohexene-1-carboxamide?

(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[2-(2-methoxyphenyl)ethyl-pent-2-enoylamino]cyclohexene-1-carboxamide has a molecular weight of 634.51 g/mol, XLogP of 3.25, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[2-(2-methoxyphenyl)ethyl-pent-2-enoylamino]cyclohexene-1-carboxamide is sourced from PubChem (CID 6718176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).