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

C35H57IN2O7 — CID 6721065

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

(3S,4S,5R)-5-[dodecanoyl(hexyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (PubChem CID 6721065) has the molecular formula C35H57IN2O7 and a molecular weight of 744.75 g/mol. Its IUPAC name is (3S,4S,5R)-5-[dodecanoyl(hexyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-5-[dodecanoyl(hexyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• PubChem CID: 6721065
• Molecular Formula: C35H57IN2O7
• Molecular Weight: 744.75 g/mol
• Exact Mass: 744.32
• IUPAC Name: (3S,4S,5R)-5-[dodecanoyl(hexyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• SMILES: CCCCCCCCCCCC(=O)N(CCCCCC)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2c(I)cc(CO)cc2OC)[C@H]1O
• InChI: InChI=1S/C35H57IN2O7/c1-4-6-8-10-11-12-13-14-15-17-32(41)38(19-16-9-7-5-2)29-23-27(35(43)37-18-20-39)24-30(33(29)42)45-34-28(36)21-26(25-40)22-31(34)44-3/h21-22,24,29-30,33,39-40,42H,4-20,23,25H2,1-3H3,(H,37,43)/t29-,30+,33+/m1/s1
• InChIKey: ITTBJGKHASVSTR-ROCBYOHGSA-N
• XLogP: 6.04
• TPSA: 128.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.75
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,4S,5R)-5-[dodecanoyl(hexyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (CID 6721065) is (3S,4S,5R)-5-[dodecanoyl(hexyl)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-[dodecanoyl(hexyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The canonical SMILES for (3S,4S,5R)-5-[dodecanoyl(hexyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is CCCCCCCCCCCC(=O)N(CCCCCC)[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-[dodecanoyl(hexyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The InChIKey is ITTBJGKHASVSTR-ROCBYOHGSA-N. The full InChI is InChI=1S/C35H57IN2O7/c1-4-6-8-10-11-12-13-14-15-17-32(41)38(19-16-9-7-5-2)29-23-27(35(43)37-18-20-39)24-30(33(29)42)45-34-28(36)21-26(25-40)22-31(34)44-3/h21-22,24,29-30,33,39-40,42H,4-20,23,25H2,1-3H3,(H,37,43)/t29-,30+,33+/m1/s1.

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

(3S,4S,5R)-5-[dodecanoyl(hexyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide has a molecular weight of 744.75 g/mol, XLogP of 6.04, 23 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-5-[dodecanoyl(hexyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is sourced from PubChem (CID 6721065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).