N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-6-hydroxy-2-[hydroxy-(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxoheptanamide;N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-6-hydroxy-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxoheptanamide

C66H94N6O17 — CID 159824359

About N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-6-hydroxy-2-[hydroxy-(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxoheptanamide;N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-6-hydroxy-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxoheptanamide

N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-6-hydroxy-2-[hydroxy-(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxoheptanamide;N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-6-hydroxy-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxoheptanamide (PubChem CID 159824359) has the molecular formula C66H94N6O17 and a molecular weight of 1243.50 g/mol. Its IUPAC name is N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-6-hydroxy-2-[hydroxy-(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxoheptanamide;N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-6-hydroxy-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxoheptanamide.

Molecular Properties

• Compound Name: N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-6-hydroxy-2-[hydroxy-(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxoheptanamide;N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-6-hydroxy-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxoheptanamide
• PubChem CID: 159824359
• Molecular Formula: C66H94N6O17
• Molecular Weight: 1243.50 g/mol
• Exact Mass: 1242.67
• IUPAC Name: N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-6-hydroxy-2-[hydroxy-(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxoheptanamide;N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-6-hydroxy-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxoheptanamide
• SMILES: COc1ccc(C(O)C(CC(=O)C(NC(=O)CN2CCOCC2)C(C)O)C(=O)NC(CC2=CCCCC2)C(=O)C2(C)CO2)cc1.COc1ccc(CC(CC(=O)C(NC(=O)CN2CCOCC2)C(C)O)C(=O)NC(CC2=CCCCC2)C(=O)C2(C)CO2)cc1
• InChI: InChI=1S/C33H47N3O9.C33H47N3O8/c1-21(37)29(35-28(39)19-36-13-15-44-16-14-36)27(38)18-25(30(40)23-9-11-24(43-3)12-10-23)32(42)34-26(31(41)33(2)20-45-33)17-22-7-5-4-6-8-22;1-22(37)30(35-29(39)20-36-13-15-43-16-14-36)28(38)19-25(17-24-9-11-26(42-3)12-10-24)32(41)34-27(31(40)33(2)21-44-33)18-23-7-5-4-6-8-23/h7,9-12,21,25-26,29-30,37,40H,4-6,8,13-20H2,1-3H3,(H,34,42)(H,35,39);7,9-12,22,25,27,30,37H,4-6,8,13-21H2,1-3H3,(H,34,41)(H,35,39)
• InChIKey: NMQHLAIMZPNYKK-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 313.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 32
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1243.50
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

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-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-6-hydroxy-2-[hydroxy-(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxoheptanamide;N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-6-hydroxy-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxoheptanamide?

The IUPAC name of N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-6-hydroxy-2-[hydroxy-(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxoheptanamide;N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-6-hydroxy-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxoheptanamide (CID 159824359) is N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-6-hydroxy-2-[hydroxy-(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxoheptanamide;N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-6-hydroxy-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxoheptanamide.

What is the SMILES notation for N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-6-hydroxy-2-[hydroxy-(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxoheptanamide;N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-6-hydroxy-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxoheptanamide?

The canonical SMILES for N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-6-hydroxy-2-[hydroxy-(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxoheptanamide;N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-6-hydroxy-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxoheptanamide is COc1ccc(C(O)C(CC(=O)C(NC(=O)CN2CCOCC2)C(C)O)C(=O)NC(CC2=CCCCC2)C(=O)C2(C)CO2)cc1.COc1ccc(CC(CC(=O)C(NC(=O)CN2CCOCC2)C(C)O)C(=O)NC(CC2=CCCCC2)C(=O)C2(C)CO2)cc1.

What is the InChIKey of N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-6-hydroxy-2-[hydroxy-(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxoheptanamide;N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-6-hydroxy-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxoheptanamide?

The InChIKey is NMQHLAIMZPNYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N3O9.C33H47N3O8/c1-21(37)29(35-28(39)19-36-13-15-44-16-14-36)27(38)18-25(30(40)23-9-11-24(43-3)12-10-23)32(42)34-26(31(41)33(2)20-45-33)17-22-7-5-4-6-8-22;1-22(37)30(35-29(39)20-36-13-15-43-16-14-36)28(38)19-25(17-24-9-11-26(42-3)12-10-24)32(41)34-27(31(40)33(2)21-44-33)18-23-7-5-4-6-8-23/h7,9-12,21,25-26,29-30,37,40H,4-6,8,13-20H2,1-3H3,(H,34,42)(H,35,39);7,9-12,22,25,27,30,37H,4-6,8,13-21H2,1-3H3,(H,34,41)(H,35,39).

What are the key properties of N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-6-hydroxy-2-[hydroxy-(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxoheptanamide;N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-6-hydroxy-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxoheptanamide?

N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-6-hydroxy-2-[hydroxy-(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxoheptanamide;N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-6-hydroxy-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxoheptanamide has a molecular weight of 1243.50 g/mol, XLogP of 2.98, 32 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-6-hydroxy-2-[hydroxy-(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxoheptanamide;N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-6-hydroxy-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxoheptanamide is sourced from PubChem (CID 159824359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).