(3S,4S,5R)-5-[cyclopentanecarbonyl(cyclopropylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide

C25H33IN2O5 — CID 6717583

About (3S,4S,5R)-5-[cyclopentanecarbonyl(cyclopropylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide

(3S,4S,5R)-5-[cyclopentanecarbonyl(cyclopropylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (PubChem CID 6717583) has the molecular formula C25H33IN2O5 and a molecular weight of 568.45 g/mol. Its IUPAC name is (3S,4S,5R)-5-[cyclopentanecarbonyl(cyclopropylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-5-[cyclopentanecarbonyl(cyclopropylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
• PubChem CID: 6717583
• Molecular Formula: C25H33IN2O5
• Molecular Weight: 568.45 g/mol
• Exact Mass: 568.14
• IUPAC Name: (3S,4S,5R)-5-[cyclopentanecarbonyl(cyclopropylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
• SMILES: O=C(NCCO)C1=C[C@H](Oc2ccccc2I)[C@@H](O)[C@H](N(CC2CC2)C(=O)C2CCCC2)C1
• InChI: InChI=1S/C25H33IN2O5/c26-19-7-3-4-8-21(19)33-22-14-18(24(31)27-11-12-29)13-20(23(22)30)28(15-16-9-10-16)25(32)17-5-1-2-6-17/h3-4,7-8,14,16-17,20,22-23,29-30H,1-2,5-6,9-13,15H2,(H,27,31)/t20-,22+,23+/m1/s1
• InChIKey: JHFGYCSTMQGYDY-PUHATCMVSA-N
• XLogP: 2.64
• TPSA: 99.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.45
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	3
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-[cyclopentanecarbonyl(cyclopropylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?

The IUPAC name of (3S,4S,5R)-5-[cyclopentanecarbonyl(cyclopropylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (CID 6717583) is (3S,4S,5R)-5-[cyclopentanecarbonyl(cyclopropylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.

What is the SMILES notation for (3S,4S,5R)-5-[cyclopentanecarbonyl(cyclopropylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?

The canonical SMILES for (3S,4S,5R)-5-[cyclopentanecarbonyl(cyclopropylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is O=C(NCCO)C1=C[C@H](Oc2ccccc2I)[C@@H](O)[C@H](N(CC2CC2)C(=O)C2CCCC2)C1.

What is the InChIKey of (3S,4S,5R)-5-[cyclopentanecarbonyl(cyclopropylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?

The InChIKey is JHFGYCSTMQGYDY-PUHATCMVSA-N. The full InChI is InChI=1S/C25H33IN2O5/c26-19-7-3-4-8-21(19)33-22-14-18(24(31)27-11-12-29)13-20(23(22)30)28(15-16-9-10-16)25(32)17-5-1-2-6-17/h3-4,7-8,14,16-17,20,22-23,29-30H,1-2,5-6,9-13,15H2,(H,27,31)/t20-,22+,23+/m1/s1.

What are the key properties of (3S,4S,5R)-5-[cyclopentanecarbonyl(cyclopropylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?

(3S,4S,5R)-5-[cyclopentanecarbonyl(cyclopropylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide has a molecular weight of 568.45 g/mol, XLogP of 2.64, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-5-[cyclopentanecarbonyl(cyclopropylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is sourced from PubChem (CID 6717583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).