N-[3-(cyclohexen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-hydroxy-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide

C31H44N4O8 — CID 154974145

About N-[3-(cyclohexen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-hydroxy-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide

N-[3-(cyclohexen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-hydroxy-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide (PubChem CID 154974145) has the molecular formula C31H44N4O8 and a molecular weight of 600.71 g/mol. Its IUPAC name is N-[3-(cyclohexen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-hydroxy-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide.

Molecular Properties

• Compound Name: N-[3-(cyclohexen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-hydroxy-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide
• PubChem CID: 154974145
• Molecular Formula: C31H44N4O8
• Molecular Weight: 600.71 g/mol
• Exact Mass: 600.32
• IUPAC Name: N-[3-(cyclohexen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-hydroxy-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide
• SMILES: COc1ccc(C(O)C(NC(=O)C(C)NC(=O)CN2CCOCC2)C(=O)NC(CC2=CCCCC2)C(=O)[C@@]2(C)CO2)cc1
• InChI: InChI=1S/C31H44N4O8/c1-20(32-25(36)18-35-13-15-42-16-14-35)29(39)34-26(27(37)22-9-11-23(41-3)12-10-22)30(40)33-24(28(38)31(2)19-43-31)17-21-7-5-4-6-8-21/h7,9-12,20,24,26-27,37H,4-6,8,13-19H2,1-3H3,(H,32,36)(H,33,40)(H,34,39)/t20?,24?,26?,27?,31-/m1/s1
• InChIKey: HPONCKDIQFBPEM-WFXWLGKUSA-N
• XLogP: 0.78
• TPSA: 158.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.71
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclohexen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-hydroxy-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide?

The IUPAC name of N-[3-(cyclohexen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-hydroxy-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide (CID 154974145) is N-[3-(cyclohexen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-hydroxy-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide.

What is the SMILES notation for N-[3-(cyclohexen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-hydroxy-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide?

The canonical SMILES for N-[3-(cyclohexen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-hydroxy-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide is COc1ccc(C(O)C(NC(=O)C(C)NC(=O)CN2CCOCC2)C(=O)NC(CC2=CCCCC2)C(=O)[C@@]2(C)CO2)cc1.

What is the InChIKey of N-[3-(cyclohexen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-hydroxy-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide?

The InChIKey is HPONCKDIQFBPEM-WFXWLGKUSA-N. The full InChI is InChI=1S/C31H44N4O8/c1-20(32-25(36)18-35-13-15-42-16-14-35)29(39)34-26(27(37)22-9-11-23(41-3)12-10-22)30(40)33-24(28(38)31(2)19-43-31)17-21-7-5-4-6-8-21/h7,9-12,20,24,26-27,37H,4-6,8,13-19H2,1-3H3,(H,32,36)(H,33,40)(H,34,39)/t20?,24?,26?,27?,31-/m1/s1.

What are the key properties of N-[3-(cyclohexen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-hydroxy-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide?

N-[3-(cyclohexen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-hydroxy-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide has a molecular weight of 600.71 g/mol, XLogP of 0.78, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(cyclohexen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-hydroxy-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide is sourced from PubChem (CID 154974145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).