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

C28H41IN2O8 — CID 6721297

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

(3S,4S,5R)-5-[cyclohexylmethyl(3-methoxypropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (PubChem CID 6721297) has the molecular formula C28H41IN2O8 and a molecular weight of 660.55 g/mol. Its IUPAC name is (3S,4S,5R)-5-[cyclohexylmethyl(3-methoxypropanoyl)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(3-methoxypropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• PubChem CID: 6721297
• Molecular Formula: C28H41IN2O8
• Molecular Weight: 660.55 g/mol
• Exact Mass: 660.19
• IUPAC Name: (3S,4S,5R)-5-[cyclohexylmethyl(3-methoxypropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• SMILES: COCCC(=O)N(CC1CCCCC1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2c(I)cc(CO)cc2OC)[C@H]1O
• InChI: InChI=1S/C28H41IN2O8/c1-37-11-8-25(34)31(16-18-6-4-3-5-7-18)22-14-20(28(36)30-9-10-32)15-23(26(22)35)39-27-21(29)12-19(17-33)13-24(27)38-2/h12-13,15,18,22-23,26,32-33,35H,3-11,14,16-17H2,1-2H3,(H,30,36)/t22-,23+,26+/m1/s1
• InChIKey: LEYDTNRXRDHFLF-UMFSSWHCSA-N
• XLogP: 2.15
• TPSA: 137.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.55
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-5-[cyclohexylmethyl(3-methoxypropanoyl)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(3-methoxypropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (CID 6721297) is (3S,4S,5R)-5-[cyclohexylmethyl(3-methoxypropanoyl)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(3-methoxypropanoyl)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(3-methoxypropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is COCCC(=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(3-methoxypropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The InChIKey is LEYDTNRXRDHFLF-UMFSSWHCSA-N. The full InChI is InChI=1S/C28H41IN2O8/c1-37-11-8-25(34)31(16-18-6-4-3-5-7-18)22-14-20(28(36)30-9-10-32)15-23(26(22)35)39-27-21(29)12-19(17-33)13-24(27)38-2/h12-13,15,18,22-23,26,32-33,35H,3-11,14,16-17H2,1-2H3,(H,30,36)/t22-,23+,26+/m1/s1.

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

(3S,4S,5R)-5-[cyclohexylmethyl(3-methoxypropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide has a molecular weight of 660.55 g/mol, XLogP of 2.15, 13 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(3-methoxypropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is sourced from PubChem (CID 6721297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).