(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(3-fluoro-4-iodophenyl)methyl]-5-oxomorpholin-4-yl]pentanamide

C28H26Cl2FIN2O3 — CID 90372044

About (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(3-fluoro-4-iodophenyl)methyl]-5-oxomorpholin-4-yl]pentanamide

(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(3-fluoro-4-iodophenyl)methyl]-5-oxomorpholin-4-yl]pentanamide (PubChem CID 90372044) has the molecular formula C28H26Cl2FIN2O3 and a molecular weight of 655.34 g/mol. Its IUPAC name is (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(3-fluoro-4-iodophenyl)methyl]-5-oxomorpholin-4-yl]pentanamide.

Molecular Properties

• Compound Name: (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(3-fluoro-4-iodophenyl)methyl]-5-oxomorpholin-4-yl]pentanamide
• PubChem CID: 90372044
• Molecular Formula: C28H26Cl2FIN2O3
• Molecular Weight: 655.34 g/mol
• Exact Mass: 654.03
• IUPAC Name: (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(3-fluoro-4-iodophenyl)methyl]-5-oxomorpholin-4-yl]pentanamide
• SMILES: CCCC(C(N)=O)N1C(=O)[C@H](Cc2ccc(I)c(F)c2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C28H26Cl2FIN2O3/c1-2-3-23(27(33)35)34-25(17-5-9-19(29)10-6-17)26(18-7-11-20(30)12-8-18)37-24(28(34)36)15-16-4-13-22(32)21(31)14-16/h4-14,23-26H,2-3,15H2,1H3,(H2,33,35)/t23?,24-,25+,26-/m0/s1
• InChIKey: MBKHHHGZBJXXMC-VGPBXHGJSA-N
• XLogP: 6.64
• TPSA: 72.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.34
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(3-fluoro-4-iodophenyl)methyl]-5-oxomorpholin-4-yl]pentanamide?

The IUPAC name of (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(3-fluoro-4-iodophenyl)methyl]-5-oxomorpholin-4-yl]pentanamide (CID 90372044) is (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(3-fluoro-4-iodophenyl)methyl]-5-oxomorpholin-4-yl]pentanamide.

What is the SMILES notation for (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(3-fluoro-4-iodophenyl)methyl]-5-oxomorpholin-4-yl]pentanamide?

The canonical SMILES for (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(3-fluoro-4-iodophenyl)methyl]-5-oxomorpholin-4-yl]pentanamide is CCCC(C(N)=O)N1C(=O)[C@H](Cc2ccc(I)c(F)c2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1.

What is the InChIKey of (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(3-fluoro-4-iodophenyl)methyl]-5-oxomorpholin-4-yl]pentanamide?

The InChIKey is MBKHHHGZBJXXMC-VGPBXHGJSA-N. The full InChI is InChI=1S/C28H26Cl2FIN2O3/c1-2-3-23(27(33)35)34-25(17-5-9-19(29)10-6-17)26(18-7-11-20(30)12-8-18)37-24(28(34)36)15-16-4-13-22(32)21(31)14-16/h4-14,23-26H,2-3,15H2,1H3,(H2,33,35)/t23?,24-,25+,26-/m0/s1.

What are the key properties of (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(3-fluoro-4-iodophenyl)methyl]-5-oxomorpholin-4-yl]pentanamide?

(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(3-fluoro-4-iodophenyl)methyl]-5-oxomorpholin-4-yl]pentanamide has a molecular weight of 655.34 g/mol, XLogP of 6.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(3-fluoro-4-iodophenyl)methyl]-5-oxomorpholin-4-yl]pentanamide is sourced from PubChem (CID 90372044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).