(3S,4S,5R)-5-[cyclobutanecarbonyl(cyclopropylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide

About (3S,4S,5R)-5-[cyclobutanecarbonyl(cyclopropylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide

(3S,4S,5R)-5-[cyclobutanecarbonyl(cyclopropylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (PubChem CID 6721157) has the molecular formula C26H35IN2O7 and a molecular weight of 614.48 g/mol. Its IUPAC name is (3S,4S,5R)-5-[cyclobutanecarbonyl(cyclopropylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide.

Molecular Properties

Compound Name	(3S,4S,5R)-5-[cyclobutanecarbonyl(cyclopropylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
PubChem CID	6721157
Molecular Formula	C26H35IN2O7
Molecular Weight	614.48 g/mol
Exact Mass	614.15
IUPAC Name	(3S,4S,5R)-5-[cyclobutanecarbonyl(cyclopropylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
SMILES	COc1cc(CO)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(CC2CC2)C(=O)C2CCC2)[C@@H]1O
InChI	InChI=1S/C26H35IN2O7/c1-35-22-10-16(14-31)9-19(27)24(22)36-21-12-18(25(33)28-7-8-30)11-20(23(21)32)29(13-15-5-6-15)26(34)17-3-2-4-17/h9-10,12,15,17,20-21,23,30-32H,2-8,11,13-14H2,1H3,(H,28,33)/t20-,21+,23+/m1/s1
InChIKey	YGAPTVWVCFLPGE-GIWBLDEGSA-N
XLogP	1.75
TPSA	128.56 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	11
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.48
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (3S,4S,5R)-5-[cyclobutanecarbonyl(cyclopropylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (CID 6721157) is (3S,4S,5R)-5-[cyclobutanecarbonyl(cyclopropylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide.

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

The canonical SMILES for (3S,4S,5R)-5-[cyclobutanecarbonyl(cyclopropylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is COc1cc(CO)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(CC2CC2)C(=O)C2CCC2)[C@@H]1O.

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

The InChIKey is YGAPTVWVCFLPGE-GIWBLDEGSA-N. The full InChI is InChI=1S/C26H35IN2O7/c1-35-22-10-16(14-31)9-19(27)24(22)36-21-12-18(25(33)28-7-8-30)11-20(23(21)32)29(13-15-5-6-15)26(34)17-3-2-4-17/h9-10,12,15,17,20-21,23,30-32H,2-8,11,13-14H2,1H3,(H,28,33)/t20-,21+,23+/m1/s1.

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

(3S,4S,5R)-5-[cyclobutanecarbonyl(cyclopropylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide has a molecular weight of 614.48 g/mol, XLogP of 1.75, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-5-[cyclobutanecarbonyl(cyclopropylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is sourced from PubChem (CID 6721157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).