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

C28H39IN2O8 — CID 6721319

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

(3S,4S,5R)-5-[cyclohexylmethyl(2-oxobutanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (PubChem CID 6721319) has the molecular formula C28H39IN2O8 and a molecular weight of 658.53 g/mol. Its IUPAC name is (3S,4S,5R)-5-[cyclohexylmethyl(2-oxobutanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-5-[cyclohexylmethyl(2-oxobutanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• PubChem CID: 6721319
• Molecular Formula: C28H39IN2O8
• Molecular Weight: 658.53 g/mol
• Exact Mass: 658.18
• IUPAC Name: (3S,4S,5R)-5-[cyclohexylmethyl(2-oxobutanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• SMILES: CCC(=O)C(=O)N(CC1CCCCC1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2c(I)cc(CO)cc2OC)[C@H]1O
• InChI: InChI=1S/C28H39IN2O8/c1-3-22(34)28(37)31(15-17-7-5-4-6-8-17)21-13-19(27(36)30-9-10-32)14-23(25(21)35)39-26-20(29)11-18(16-33)12-24(26)38-2/h11-12,14,17,21,23,25,32-33,35H,3-10,13,15-16H2,1-2H3,(H,30,36)/t21-,23+,25+/m1/s1
• InChIKey: KCVXFGMHNFKXJT-VTZPFEBOSA-N
• XLogP: 2.10
• TPSA: 145.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.53
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,4S,5R)-5-[cyclohexylmethyl(2-oxobutanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (CID 6721319) is (3S,4S,5R)-5-[cyclohexylmethyl(2-oxobutanoyl)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-[cyclohexylmethyl(2-oxobutanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The canonical SMILES for (3S,4S,5R)-5-[cyclohexylmethyl(2-oxobutanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is CCC(=O)C(=O)N(CC1CCCCC1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2c(I)cc(CO)cc2OC)[C@H]1O.

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

The InChIKey is KCVXFGMHNFKXJT-VTZPFEBOSA-N. The full InChI is InChI=1S/C28H39IN2O8/c1-3-22(34)28(37)31(15-17-7-5-4-6-8-17)21-13-19(27(36)30-9-10-32)14-23(25(21)35)39-26-20(29)11-18(16-33)12-24(26)38-2/h11-12,14,17,21,23,25,32-33,35H,3-10,13,15-16H2,1-2H3,(H,30,36)/t21-,23+,25+/m1/s1.

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

(3S,4S,5R)-5-[cyclohexylmethyl(2-oxobutanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide has a molecular weight of 658.53 g/mol, XLogP of 2.10, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-5-[cyclohexylmethyl(2-oxobutanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is sourced from PubChem (CID 6721319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).