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

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

(3S,4S,5R)-5-[cyclopentyl(3-methoxypropanoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (PubChem CID 6719390) has the molecular formula C26H35IN2O8 and a molecular weight of 630.48 g/mol. Its IUPAC name is (3S,4S,5R)-5-[cyclopentyl(3-methoxypropanoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

Molecular Properties

Compound Name	(3S,4S,5R)-5-[cyclopentyl(3-methoxypropanoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
PubChem CID	6719390
Molecular Formula	C26H35IN2O8
Molecular Weight	630.48 g/mol
Exact Mass	630.14
IUPAC Name	(3S,4S,5R)-5-[cyclopentyl(3-methoxypropanoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
SMILES	COCCC(=O)N(C1CCCC1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2c(I)cc(C=O)cc2OC)[C@H]1O
InChI	InChI=1S/C26H35IN2O8/c1-35-10-7-23(32)29(18-5-3-4-6-18)20-13-17(26(34)28-8-9-30)14-21(24(20)33)37-25-19(27)11-16(15-31)12-22(25)36-2/h11-12,14-15,18,20-21,24,30,33H,3-10,13H2,1-2H3,(H,28,34)/t20-,21+,24+/m1/s1
InChIKey	SEIOCPCDNQFACE-DPLHUUCSSA-N
XLogP	1.84
TPSA	134.63 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	12
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.48
LogP ≤ 5	1.84
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-[cyclopentyl(3-methoxypropanoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The IUPAC name of (3S,4S,5R)-5-[cyclopentyl(3-methoxypropanoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (CID 6719390) is (3S,4S,5R)-5-[cyclopentyl(3-methoxypropanoyl)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-[cyclopentyl(3-methoxypropanoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The canonical SMILES for (3S,4S,5R)-5-[cyclopentyl(3-methoxypropanoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is COCCC(=O)N(C1CCCC1)[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-[cyclopentyl(3-methoxypropanoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The InChIKey is SEIOCPCDNQFACE-DPLHUUCSSA-N. The full InChI is InChI=1S/C26H35IN2O8/c1-35-10-7-23(32)29(18-5-3-4-6-18)20-13-17(26(34)28-8-9-30)14-21(24(20)33)37-25-19(27)11-16(15-31)12-22(25)36-2/h11-12,14-15,18,20-21,24,30,33H,3-10,13H2,1-2H3,(H,28,34)/t20-,21+,24+/m1/s1.

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

(3S,4S,5R)-5-[cyclopentyl(3-methoxypropanoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide has a molecular weight of 630.48 g/mol, XLogP of 1.84, 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-[cyclopentyl(3-methoxypropanoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is sourced from PubChem (CID 6719390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).