(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-(1H-indol-2-yl)ethyl-(5-oxohexanoyl)amino]-3-(2-iodophenoxy)cyclohexene-1-carboxamide

C31H36IN3O6 — CID 6718285

About (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-(1H-indol-2-yl)ethyl-(5-oxohexanoyl)amino]-3-(2-iodophenoxy)cyclohexene-1-carboxamide

(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-(1H-indol-2-yl)ethyl-(5-oxohexanoyl)amino]-3-(2-iodophenoxy)cyclohexene-1-carboxamide (PubChem CID 6718285) has the molecular formula C31H36IN3O6 and a molecular weight of 673.55 g/mol. Its IUPAC name is (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-(1H-indol-2-yl)ethyl-(5-oxohexanoyl)amino]-3-(2-iodophenoxy)cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-(1H-indol-2-yl)ethyl-(5-oxohexanoyl)amino]-3-(2-iodophenoxy)cyclohexene-1-carboxamide
• PubChem CID: 6718285
• Molecular Formula: C31H36IN3O6
• Molecular Weight: 673.55 g/mol
• Exact Mass: 673.16
• IUPAC Name: (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-(1H-indol-2-yl)ethyl-(5-oxohexanoyl)amino]-3-(2-iodophenoxy)cyclohexene-1-carboxamide
• SMILES: CC(=O)CCCC(=O)N(CCc1cc2ccccc2[nH]1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2ccccc2I)[C@H]1O
• InChI: InChI=1S/C31H36IN3O6/c1-20(37)7-6-12-29(38)35(15-13-23-17-21-8-2-4-10-25(21)34-23)26-18-22(31(40)33-14-16-36)19-28(30(26)39)41-27-11-5-3-9-24(27)32/h2-5,8-11,17,19,26,28,30,34,36,39H,6-7,12-16,18H2,1H3,(H,33,40)/t26-,28+,30+/m1/s1
• InChIKey: IJAQNZHQNWFIBB-BOACMQGQSA-N
• XLogP: 3.52
• TPSA: 131.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.55
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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)-5-[2-(1H-indol-2-yl)ethyl-(5-oxohexanoyl)amino]-3-(2-iodophenoxy)cyclohexene-1-carboxamide?

The IUPAC name of (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-(1H-indol-2-yl)ethyl-(5-oxohexanoyl)amino]-3-(2-iodophenoxy)cyclohexene-1-carboxamide (CID 6718285) is (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-(1H-indol-2-yl)ethyl-(5-oxohexanoyl)amino]-3-(2-iodophenoxy)cyclohexene-1-carboxamide.

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

The canonical SMILES for (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-(1H-indol-2-yl)ethyl-(5-oxohexanoyl)amino]-3-(2-iodophenoxy)cyclohexene-1-carboxamide is CC(=O)CCCC(=O)N(CCc1cc2ccccc2[nH]1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2ccccc2I)[C@H]1O.

What is the InChIKey of (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-(1H-indol-2-yl)ethyl-(5-oxohexanoyl)amino]-3-(2-iodophenoxy)cyclohexene-1-carboxamide?

The InChIKey is IJAQNZHQNWFIBB-BOACMQGQSA-N. The full InChI is InChI=1S/C31H36IN3O6/c1-20(37)7-6-12-29(38)35(15-13-23-17-21-8-2-4-10-25(21)34-23)26-18-22(31(40)33-14-16-36)19-28(30(26)39)41-27-11-5-3-9-24(27)32/h2-5,8-11,17,19,26,28,30,34,36,39H,6-7,12-16,18H2,1H3,(H,33,40)/t26-,28+,30+/m1/s1.

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

(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-(1H-indol-2-yl)ethyl-(5-oxohexanoyl)amino]-3-(2-iodophenoxy)cyclohexene-1-carboxamide has a molecular weight of 673.55 g/mol, XLogP of 3.52, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-(1H-indol-2-yl)ethyl-(5-oxohexanoyl)amino]-3-(2-iodophenoxy)cyclohexene-1-carboxamide is sourced from PubChem (CID 6718285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).