(3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[pent-2-enoyl(3-propan-2-yloxypropyl)amino]cyclohexene-1-carboxamide

C28H39IN2O8 — CID 6719334

About (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[pent-2-enoyl(3-propan-2-yloxypropyl)amino]cyclohexene-1-carboxamide

(3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[pent-2-enoyl(3-propan-2-yloxypropyl)amino]cyclohexene-1-carboxamide (PubChem CID 6719334) has the molecular formula C28H39IN2O8 and a molecular weight of 658.53 g/mol. Its IUPAC name is (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[pent-2-enoyl(3-propan-2-yloxypropyl)amino]cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[pent-2-enoyl(3-propan-2-yloxypropyl)amino]cyclohexene-1-carboxamide
• PubChem CID: 6719334
• Molecular Formula: C28H39IN2O8
• Molecular Weight: 658.53 g/mol
• Exact Mass: 658.18
• IUPAC Name: (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[pent-2-enoyl(3-propan-2-yloxypropyl)amino]cyclohexene-1-carboxamide
• SMILES: CCC=CC(=O)N(CCCOC(C)C)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2c(I)cc(C=O)cc2OC)[C@H]1O
• InChI: InChI=1S/C28H39IN2O8/c1-5-6-8-25(34)31(10-7-12-38-18(2)3)22-15-20(28(36)30-9-11-32)16-23(26(22)35)39-27-21(29)13-19(17-33)14-24(27)37-4/h6,8,13-14,16-18,22-23,26,32,35H,5,7,9-12,15H2,1-4H3,(H,30,36)/t22-,23+,26+/m1/s1
• InChIKey: WLSMKIIVHIUFPA-UMFSSWHCSA-N
• XLogP: 2.64
• TPSA: 134.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.53
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[pent-2-enoyl(3-propan-2-yloxypropyl)amino]cyclohexene-1-carboxamide?

The IUPAC name of (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[pent-2-enoyl(3-propan-2-yloxypropyl)amino]cyclohexene-1-carboxamide (CID 6719334) is (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[pent-2-enoyl(3-propan-2-yloxypropyl)amino]cyclohexene-1-carboxamide.

What is the SMILES notation for (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[pent-2-enoyl(3-propan-2-yloxypropyl)amino]cyclohexene-1-carboxamide?

The canonical SMILES for (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[pent-2-enoyl(3-propan-2-yloxypropyl)amino]cyclohexene-1-carboxamide is CCC=CC(=O)N(CCCOC(C)C)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2c(I)cc(C=O)cc2OC)[C@H]1O.

What is the InChIKey of (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[pent-2-enoyl(3-propan-2-yloxypropyl)amino]cyclohexene-1-carboxamide?

The InChIKey is WLSMKIIVHIUFPA-UMFSSWHCSA-N. The full InChI is InChI=1S/C28H39IN2O8/c1-5-6-8-25(34)31(10-7-12-38-18(2)3)22-15-20(28(36)30-9-11-32)16-23(26(22)35)39-27-21(29)13-19(17-33)14-24(27)37-4/h6,8,13-14,16-18,22-23,26,32,35H,5,7,9-12,15H2,1-4H3,(H,30,36)/t22-,23+,26+/m1/s1.

What are the key properties of (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[pent-2-enoyl(3-propan-2-yloxypropyl)amino]cyclohexene-1-carboxamide?

(3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[pent-2-enoyl(3-propan-2-yloxypropyl)amino]cyclohexene-1-carboxamide has a molecular weight of 658.53 g/mol, XLogP of 2.64, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[pent-2-enoyl(3-propan-2-yloxypropyl)amino]cyclohexene-1-carboxamide is sourced from PubChem (CID 6719334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).