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

C36H57IN2O7 — CID 6721335

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

(3S,4S,5R)-5-[cycloheptyl(dodecanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (PubChem CID 6721335) has the molecular formula C36H57IN2O7 and a molecular weight of 756.76 g/mol. Its IUPAC name is (3S,4S,5R)-5-[cycloheptyl(dodecanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-5-[cycloheptyl(dodecanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• PubChem CID: 6721335
• Molecular Formula: C36H57IN2O7
• Molecular Weight: 756.76 g/mol
• Exact Mass: 756.32
• IUPAC Name: (3S,4S,5R)-5-[cycloheptyl(dodecanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• SMILES: CCCCCCCCCCCC(=O)N(C1CCCCCC1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2c(I)cc(CO)cc2OC)[C@H]1O
• InChI: InChI=1S/C36H57IN2O7/c1-3-4-5-6-7-8-9-10-15-18-33(42)39(28-16-13-11-12-14-17-28)30-23-27(36(44)38-19-20-40)24-31(34(30)43)46-35-29(37)21-26(25-41)22-32(35)45-2/h21-22,24,28,30-31,34,40-41,43H,3-20,23,25H2,1-2H3,(H,38,44)/t30-,31+,34+/m1/s1
• InChIKey: FPMUHODBRPMEJY-JGBIIJINSA-N
• XLogP: 6.18
• TPSA: 128.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.76
LogP ≤ 5	6.18
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-[cycloheptyl(dodecanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The IUPAC name of (3S,4S,5R)-5-[cycloheptyl(dodecanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (CID 6721335) is (3S,4S,5R)-5-[cycloheptyl(dodecanoyl)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-[cycloheptyl(dodecanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The canonical SMILES for (3S,4S,5R)-5-[cycloheptyl(dodecanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is CCCCCCCCCCCC(=O)N(C1CCCCCC1)[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-[cycloheptyl(dodecanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The InChIKey is FPMUHODBRPMEJY-JGBIIJINSA-N. The full InChI is InChI=1S/C36H57IN2O7/c1-3-4-5-6-7-8-9-10-15-18-33(42)39(28-16-13-11-12-14-17-28)30-23-27(36(44)38-19-20-40)24-31(34(30)43)46-35-29(37)21-26(25-41)22-32(35)45-2/h21-22,24,28,30-31,34,40-41,43H,3-20,23,25H2,1-2H3,(H,38,44)/t30-,31+,34+/m1/s1.

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

(3S,4S,5R)-5-[cycloheptyl(dodecanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide has a molecular weight of 756.76 g/mol, XLogP of 6.18, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-5-[cycloheptyl(dodecanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is sourced from PubChem (CID 6721335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).