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

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

(3S,4S,5R)-5-[cyclohexyl-(2-ethoxyacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (PubChem CID 6719481) has the molecular formula C27H37IN2O8 and a molecular weight of 644.50 g/mol. Its IUPAC name is (3S,4S,5R)-5-[cyclohexyl-(2-ethoxyacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

Molecular Properties

Compound Name	(3S,4S,5R)-5-[cyclohexyl-(2-ethoxyacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
PubChem CID	6719481
Molecular Formula	C27H37IN2O8
Molecular Weight	644.50 g/mol
Exact Mass	644.16
IUPAC Name	(3S,4S,5R)-5-[cyclohexyl-(2-ethoxyacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
SMILES	CCOCC(=O)N(C1CCCCC1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2c(I)cc(C=O)cc2OC)[C@H]1O
InChI	InChI=1S/C27H37IN2O8/c1-3-37-16-24(33)30(19-7-5-4-6-8-19)21-13-18(27(35)29-9-10-31)14-22(25(21)34)38-26-20(28)11-17(15-32)12-23(26)36-2/h11-12,14-15,19,21-22,25,31,34H,3-10,13,16H2,1-2H3,(H,29,35)/t21-,22+,25+/m1/s1
InChIKey	HVXIAQDTQASFEO-SLSDLSHTSA-N
XLogP	2.23
TPSA	134.63 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	12
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.50
LogP ≤ 5	2.23
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'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (3S,4S,5R)-5-[cyclohexyl-(2-ethoxyacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (CID 6719481) is (3S,4S,5R)-5-[cyclohexyl-(2-ethoxyacetyl)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-[cyclohexyl-(2-ethoxyacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The canonical SMILES for (3S,4S,5R)-5-[cyclohexyl-(2-ethoxyacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is CCOCC(=O)N(C1CCCCC1)[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)-5-[cyclohexyl-(2-ethoxyacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The InChIKey is HVXIAQDTQASFEO-SLSDLSHTSA-N. The full InChI is InChI=1S/C27H37IN2O8/c1-3-37-16-24(33)30(19-7-5-4-6-8-19)21-13-18(27(35)29-9-10-31)14-22(25(21)34)38-26-20(28)11-17(15-32)12-23(26)36-2/h11-12,14-15,19,21-22,25,31,34H,3-10,13,16H2,1-2H3,(H,29,35)/t21-,22+,25+/m1/s1.

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

(3S,4S,5R)-5-[cyclohexyl-(2-ethoxyacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide has a molecular weight of 644.50 g/mol, XLogP of 2.23, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-5-[cyclohexyl-(2-ethoxyacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is sourced from PubChem (CID 6719481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).