(3S,4S,5R)-5-[cyclopropanecarbonyl-[2-(3-methoxyphenyl)ethyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide

C30H35IN2O8 — CID 6719939

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

(3S,4S,5R)-5-[cyclopropanecarbonyl-[2-(3-methoxyphenyl)ethyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (PubChem CID 6719939) has the molecular formula C30H35IN2O8 and a molecular weight of 678.52 g/mol. Its IUPAC name is (3S,4S,5R)-5-[cyclopropanecarbonyl-[2-(3-methoxyphenyl)ethyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-5-[cyclopropanecarbonyl-[2-(3-methoxyphenyl)ethyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• PubChem CID: 6719939
• Molecular Formula: C30H35IN2O8
• Molecular Weight: 678.52 g/mol
• Exact Mass: 678.14
• IUPAC Name: (3S,4S,5R)-5-[cyclopropanecarbonyl-[2-(3-methoxyphenyl)ethyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• SMILES: COc1cccc(CCN(C(=O)C2CC2)[C@@H]2CC(C(=O)NCCO)=C[C@H](Oc3c(I)cc(C=O)cc3OC)[C@H]2O)c1
• InChI: InChI=1S/C30H35IN2O8/c1-39-22-5-3-4-18(12-22)8-10-33(30(38)20-6-7-20)24-15-21(29(37)32-9-11-34)16-25(27(24)36)41-28-23(31)13-19(17-35)14-26(28)40-2/h3-5,12-14,16-17,20,24-25,27,34,36H,6-11,15H2,1-2H3,(H,32,37)/t24-,25+,27+/m1/s1
• InChIKey: VZIPWNZCOXHHCE-OBDYRVMHSA-N
• XLogP: 2.52
• TPSA: 134.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.52
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[cyclopropanecarbonyl-[2-(3-methoxyphenyl)ethyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The IUPAC name of (3S,4S,5R)-5-[cyclopropanecarbonyl-[2-(3-methoxyphenyl)ethyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (CID 6719939) is (3S,4S,5R)-5-[cyclopropanecarbonyl-[2-(3-methoxyphenyl)ethyl]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-[cyclopropanecarbonyl-[2-(3-methoxyphenyl)ethyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The canonical SMILES for (3S,4S,5R)-5-[cyclopropanecarbonyl-[2-(3-methoxyphenyl)ethyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is COc1cccc(CCN(C(=O)C2CC2)[C@@H]2CC(C(=O)NCCO)=C[C@H](Oc3c(I)cc(C=O)cc3OC)[C@H]2O)c1.

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

The InChIKey is VZIPWNZCOXHHCE-OBDYRVMHSA-N. The full InChI is InChI=1S/C30H35IN2O8/c1-39-22-5-3-4-18(12-22)8-10-33(30(38)20-6-7-20)24-15-21(29(37)32-9-11-34)16-25(27(24)36)41-28-23(31)13-19(17-35)14-26(28)40-2/h3-5,12-14,16-17,20,24-25,27,34,36H,6-11,15H2,1-2H3,(H,32,37)/t24-,25+,27+/m1/s1.

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

(3S,4S,5R)-5-[cyclopropanecarbonyl-[2-(3-methoxyphenyl)ethyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide has a molecular weight of 678.52 g/mol, XLogP of 2.52, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-5-[cyclopropanecarbonyl-[2-(3-methoxyphenyl)ethyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is sourced from PubChem (CID 6719939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).