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

C27H30IN3O5 — CID 6718256

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

(3S,4S,5R)-5-[acetyl-[2-(1H-indol-2-yl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (PubChem CID 6718256) has the molecular formula C27H30IN3O5 and a molecular weight of 603.46 g/mol. Its IUPAC name is (3S,4S,5R)-5-[acetyl-[2-(1H-indol-2-yl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-5-[acetyl-[2-(1H-indol-2-yl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
• PubChem CID: 6718256
• Molecular Formula: C27H30IN3O5
• Molecular Weight: 603.46 g/mol
• Exact Mass: 603.12
• IUPAC Name: (3S,4S,5R)-5-[acetyl-[2-(1H-indol-2-yl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
• SMILES: CC(=O)N(CCc1cc2ccccc2[nH]1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2ccccc2I)[C@H]1O
• InChI: InChI=1S/C27H30IN3O5/c1-17(33)31(12-10-20-14-18-6-2-4-8-22(18)30-20)23-15-19(27(35)29-11-13-32)16-25(26(23)34)36-24-9-5-3-7-21(24)28/h2-9,14,16,23,25-26,30,32,34H,10-13,15H2,1H3,(H,29,35)/t23-,25+,26+/m1/s1
• InChIKey: GJYGDIAWIXCOSM-AFESJLNVSA-N
• XLogP: 2.78
• TPSA: 114.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.46
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,4S,5R)-5-[acetyl-[2-(1H-indol-2-yl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (CID 6718256) is (3S,4S,5R)-5-[acetyl-[2-(1H-indol-2-yl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.

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

The canonical SMILES for (3S,4S,5R)-5-[acetyl-[2-(1H-indol-2-yl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is CC(=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)-5-[acetyl-[2-(1H-indol-2-yl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?

The InChIKey is GJYGDIAWIXCOSM-AFESJLNVSA-N. The full InChI is InChI=1S/C27H30IN3O5/c1-17(33)31(12-10-20-14-18-6-2-4-8-22(18)30-20)23-15-19(27(35)29-11-13-32)16-25(26(23)34)36-24-9-5-3-7-21(24)28/h2-9,14,16,23,25-26,30,32,34H,10-13,15H2,1H3,(H,29,35)/t23-,25+,26+/m1/s1.

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

(3S,4S,5R)-5-[acetyl-[2-(1H-indol-2-yl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide has a molecular weight of 603.46 g/mol, XLogP of 2.78, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-5-[acetyl-[2-(1H-indol-2-yl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is sourced from PubChem (CID 6718256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).