(3S,4S,5R)-5-[cyclopentanecarbonyl(2-morpholin-4-ylethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide

C29H40IN3O8 — CID 6719641

About (3S,4S,5R)-5-[cyclopentanecarbonyl(2-morpholin-4-ylethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide

(3S,4S,5R)-5-[cyclopentanecarbonyl(2-morpholin-4-ylethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (PubChem CID 6719641) has the molecular formula C29H40IN3O8 and a molecular weight of 685.56 g/mol. Its IUPAC name is (3S,4S,5R)-5-[cyclopentanecarbonyl(2-morpholin-4-ylethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-5-[cyclopentanecarbonyl(2-morpholin-4-ylethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• PubChem CID: 6719641
• Molecular Formula: C29H40IN3O8
• Molecular Weight: 685.56 g/mol
• Exact Mass: 685.19
• IUPAC Name: (3S,4S,5R)-5-[cyclopentanecarbonyl(2-morpholin-4-ylethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• SMILES: COc1cc(C=O)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(CCN2CCOCC2)C(=O)C2CCCC2)[C@@H]1O
• InChI: InChI=1S/C29H40IN3O8/c1-39-25-15-19(18-35)14-22(30)27(25)41-24-17-21(28(37)31-6-11-34)16-23(26(24)36)33(29(38)20-4-2-3-5-20)8-7-32-9-12-40-13-10-32/h14-15,17-18,20,23-24,26,34,36H,2-13,16H2,1H3,(H,31,37)/t23-,24+,26+/m1/s1
• InChIKey: JXERHNRSHZIMGO-USZFVNFHSA-N
• XLogP: 1.38
• TPSA: 137.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.56
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-5-[cyclopentanecarbonyl(2-morpholin-4-ylethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The IUPAC name of (3S,4S,5R)-5-[cyclopentanecarbonyl(2-morpholin-4-ylethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (CID 6719641) is (3S,4S,5R)-5-[cyclopentanecarbonyl(2-morpholin-4-ylethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

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

The canonical SMILES for (3S,4S,5R)-5-[cyclopentanecarbonyl(2-morpholin-4-ylethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is COc1cc(C=O)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(CCN2CCOCC2)C(=O)C2CCCC2)[C@@H]1O.

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

The InChIKey is JXERHNRSHZIMGO-USZFVNFHSA-N. The full InChI is InChI=1S/C29H40IN3O8/c1-39-25-15-19(18-35)14-22(30)27(25)41-24-17-21(28(37)31-6-11-34)16-23(26(24)36)33(29(38)20-4-2-3-5-20)8-7-32-9-12-40-13-10-32/h14-15,17-18,20,23-24,26,34,36H,2-13,16H2,1H3,(H,31,37)/t23-,24+,26+/m1/s1.

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

(3S,4S,5R)-5-[cyclopentanecarbonyl(2-morpholin-4-ylethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide has a molecular weight of 685.56 g/mol, XLogP of 1.38, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-5-[cyclopentanecarbonyl(2-morpholin-4-ylethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is sourced from PubChem (CID 6719641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).