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

C31H38IN3O8 — CID 6721837

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

(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-(1H-indol-2-yl)ethyl-(3-methoxypropanoyl)amino]cyclohexene-1-carboxamide (PubChem CID 6721837) has the molecular formula C31H38IN3O8 and a molecular weight of 707.56 g/mol. Its IUPAC name is (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-(1H-indol-2-yl)ethyl-(3-methoxypropanoyl)amino]cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-(1H-indol-2-yl)ethyl-(3-methoxypropanoyl)amino]cyclohexene-1-carboxamide
• PubChem CID: 6721837
• Molecular Formula: C31H38IN3O8
• Molecular Weight: 707.56 g/mol
• Exact Mass: 707.17
• IUPAC Name: (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-(1H-indol-2-yl)ethyl-(3-methoxypropanoyl)amino]cyclohexene-1-carboxamide
• SMILES: COCCC(=O)N(CCc1cc2ccccc2[nH]1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2c(I)cc(CO)cc2OC)[C@H]1O
• InChI: InChI=1S/C31H38IN3O8/c1-41-12-8-28(38)35(10-7-22-15-20-5-3-4-6-24(20)34-22)25-16-21(31(40)33-9-11-36)17-26(29(25)39)43-30-23(32)13-19(18-37)14-27(30)42-2/h3-6,13-15,17,25-26,29,34,36-37,39H,7-12,16,18H2,1-2H3,(H,33,40)/t25-,26+,29+/m1/s1
• InChIKey: CWAQCRYCXZAZTQ-ALTZYDRJSA-N
• XLogP: 2.30
• TPSA: 153.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	707.56
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	5
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)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-(1H-indol-2-yl)ethyl-(3-methoxypropanoyl)amino]cyclohexene-1-carboxamide?

The IUPAC name of (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-(1H-indol-2-yl)ethyl-(3-methoxypropanoyl)amino]cyclohexene-1-carboxamide (CID 6721837) is (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-(1H-indol-2-yl)ethyl-(3-methoxypropanoyl)amino]cyclohexene-1-carboxamide.

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

The canonical SMILES for (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-(1H-indol-2-yl)ethyl-(3-methoxypropanoyl)amino]cyclohexene-1-carboxamide is COCCC(=O)N(CCc1cc2ccccc2[nH]1)[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)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-(1H-indol-2-yl)ethyl-(3-methoxypropanoyl)amino]cyclohexene-1-carboxamide?

The InChIKey is CWAQCRYCXZAZTQ-ALTZYDRJSA-N. The full InChI is InChI=1S/C31H38IN3O8/c1-41-12-8-28(38)35(10-7-22-15-20-5-3-4-6-24(20)34-22)25-16-21(31(40)33-9-11-36)17-26(29(25)39)43-30-23(32)13-19(18-37)14-27(30)42-2/h3-6,13-15,17,25-26,29,34,36-37,39H,7-12,16,18H2,1-2H3,(H,33,40)/t25-,26+,29+/m1/s1.

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

(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-(1H-indol-2-yl)ethyl-(3-methoxypropanoyl)amino]cyclohexene-1-carboxamide has a molecular weight of 707.56 g/mol, XLogP of 2.30, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-(1H-indol-2-yl)ethyl-(3-methoxypropanoyl)amino]cyclohexene-1-carboxamide is sourced from PubChem (CID 6721837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).