(3S,4S,5R)-5-[(4-chlorophenyl)methyl-pent-4-enoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide

C27H30ClIN2O5 — CID 6718027

About (3S,4S,5R)-5-[(4-chlorophenyl)methyl-pent-4-enoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide

(3S,4S,5R)-5-[(4-chlorophenyl)methyl-pent-4-enoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (PubChem CID 6718027) has the molecular formula C27H30ClIN2O5 and a molecular weight of 624.90 g/mol. Its IUPAC name is (3S,4S,5R)-5-[(4-chlorophenyl)methyl-pent-4-enoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-5-[(4-chlorophenyl)methyl-pent-4-enoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
• PubChem CID: 6718027
• Molecular Formula: C27H30ClIN2O5
• Molecular Weight: 624.90 g/mol
• Exact Mass: 624.09
• IUPAC Name: (3S,4S,5R)-5-[(4-chlorophenyl)methyl-pent-4-enoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
• SMILES: C=CCCC(=O)N(Cc1ccc(Cl)cc1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2ccccc2I)[C@H]1O
• InChI: InChI=1S/C27H30ClIN2O5/c1-2-3-8-25(33)31(17-18-9-11-20(28)12-10-18)22-15-19(27(35)30-13-14-32)16-24(26(22)34)36-23-7-5-4-6-21(23)29/h2,4-7,9-12,16,22,24,26,32,34H,1,3,8,13-15,17H2,(H,30,35)/t22-,24+,26+/m1/s1
• InChIKey: URDYNZXFAPMBNH-CWDLOFLHSA-N
• XLogP: 3.86
• TPSA: 99.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.90
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-5-[(4-chlorophenyl)methyl-pent-4-enoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?

The IUPAC name of (3S,4S,5R)-5-[(4-chlorophenyl)methyl-pent-4-enoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (CID 6718027) is (3S,4S,5R)-5-[(4-chlorophenyl)methyl-pent-4-enoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.

What is the SMILES notation for (3S,4S,5R)-5-[(4-chlorophenyl)methyl-pent-4-enoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?

The canonical SMILES for (3S,4S,5R)-5-[(4-chlorophenyl)methyl-pent-4-enoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is C=CCCC(=O)N(Cc1ccc(Cl)cc1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2ccccc2I)[C@H]1O.

What is the InChIKey of (3S,4S,5R)-5-[(4-chlorophenyl)methyl-pent-4-enoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?

The InChIKey is URDYNZXFAPMBNH-CWDLOFLHSA-N. The full InChI is InChI=1S/C27H30ClIN2O5/c1-2-3-8-25(33)31(17-18-9-11-20(28)12-10-18)22-15-19(27(35)30-13-14-32)16-24(26(22)34)36-23-7-5-4-6-21(23)29/h2,4-7,9-12,16,22,24,26,32,34H,1,3,8,13-15,17H2,(H,30,35)/t22-,24+,26+/m1/s1.

What are the key properties of (3S,4S,5R)-5-[(4-chlorophenyl)methyl-pent-4-enoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?

(3S,4S,5R)-5-[(4-chlorophenyl)methyl-pent-4-enoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide has a molecular weight of 624.90 g/mol, XLogP of 3.86, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-5-[(4-chlorophenyl)methyl-pent-4-enoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is sourced from PubChem (CID 6718027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).