N-[3-[4-[(dimethylamino)methyl]phenyl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;N-[3-(1H-isoindol-5-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;4-[2-[[2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]benzamide;[4-[2-[[2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]phenyl] carbamate

C135H174N16O31 — CID 158676585

About N-[3-[4-[(dimethylamino)methyl]phenyl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;N-[3-(1H-isoindol-5-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;4-[2-[[2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]benzamide;[4-[2-[[2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]phenyl] carbamate

N-[3-[4-[(dimethylamino)methyl]phenyl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;N-[3-(1H-isoindol-5-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;4-[2-[[2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]benzamide;[4-[2-[[2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]phenyl] carbamate (PubChem CID 158676585) has the molecular formula C135H174N16O31 and a molecular weight of 2516.96 g/mol. Its IUPAC name is N-[3-[4-[(dimethylamino)methyl]phenyl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;N-[3-(1H-isoindol-5-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;4-[2-[[2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]benzamide;[4-[2-[[2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]phenyl] carbamate.

Molecular Properties

• Compound Name: N-[3-[4-[(dimethylamino)methyl]phenyl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;N-[3-(1H-isoindol-5-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;4-[2-[[2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]benzamide;[4-[2-[[2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]phenyl] carbamate
• PubChem CID: 158676585
• Molecular Formula: C135H174N16O31
• Molecular Weight: 2516.96 g/mol
• Exact Mass: 2515.25
• IUPAC Name: N-[3-[4-[(dimethylamino)methyl]phenyl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;N-[3-(1H-isoindol-5-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;4-[2-[[2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]benzamide;[4-[2-[[2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]phenyl] carbamate
• SMILES: COc1ccc(CC(CC(=O)C(C)NC(=O)CN2CCOCC2)C(=O)NC(Cc2ccc(C(N)=O)cc2)C(=O)C2(C)CO2)cc1.COc1ccc(CC(CC(=O)C(C)NC(=O)CN2CCOCC2)C(=O)NC(Cc2ccc(CN(C)C)cc2)C(=O)C2(C)CO2)cc1.COc1ccc(CC(CC(=O)C(C)NC(=O)CN2CCOCC2)C(=O)NC(Cc2ccc(OC(N)=O)cc2)C(=O)C2(C)CO2)cc1.COc1ccc(CC(CC(=O)C(C)NC(=O)CN2CCOCC2)C(=O)NC(Cc2ccc3c(c2)C=NC3)C(=O)C2(C)CO2)cc1
• InChI: InChI=1S/C35H48N4O7.C34H42N4O7.C33H42N4O9.C33H42N4O8/c1-24(36-32(41)22-39-14-16-45-17-15-39)31(40)20-28(18-25-10-12-29(44-5)13-11-25)34(43)37-30(33(42)35(2)23-46-35)19-26-6-8-27(9-7-26)21-38(3)4;1-22(36-31(40)20-38-10-12-44-13-11-38)30(39)17-26(14-23-5-8-28(43-3)9-6-23)33(42)37-29(32(41)34(2)21-45-34)16-24-4-7-25-18-35-19-27(25)15-24;1-21(35-29(39)19-37-12-14-44-15-13-37)28(38)18-24(16-22-4-8-25(43-3)9-5-22)31(41)36-27(30(40)33(2)20-45-33)17-23-6-10-26(11-7-23)46-32(34)42;1-21(35-29(39)19-37-12-14-44-15-13-37)28(38)18-25(16-22-6-10-26(43-3)11-7-22)32(42)36-27(30(40)33(2)20-45-33)17-23-4-8-24(9-5-23)31(34)41/h6-13,24,28,30H,14-23H2,1-5H3,(H,36,41)(H,37,43);4-9,15,19,22,26,29H,10-14,16-18,20-21H2,1-3H3,(H,36,40)(H,37,42);4-11,21,24,27H,12-20H2,1-3H3,(H2,34,42)(H,35,39)(H,36,41);4-11,21,25,27H,12-20H2,1-3H3,(H2,34,41)(H,35,39)(H,36,42)
• InChIKey: IEPFGSQBRZFPJO-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 617.29 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 37
• Rotatable Bonds: 64
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2516.96
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(dimethylamino)methyl]phenyl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;N-[3-(1H-isoindol-5-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;4-[2-[[2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]benzamide;[4-[2-[[2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]phenyl] carbamate?

The IUPAC name of N-[3-[4-[(dimethylamino)methyl]phenyl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;N-[3-(1H-isoindol-5-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;4-[2-[[2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]benzamide;[4-[2-[[2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]phenyl] carbamate (CID 158676585) is N-[3-[4-[(dimethylamino)methyl]phenyl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;N-[3-(1H-isoindol-5-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;4-[2-[[2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]benzamide;[4-[2-[[2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]phenyl] carbamate.

What is the SMILES notation for N-[3-[4-[(dimethylamino)methyl]phenyl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;N-[3-(1H-isoindol-5-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;4-[2-[[2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]benzamide;[4-[2-[[2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]phenyl] carbamate?

The canonical SMILES for N-[3-[4-[(dimethylamino)methyl]phenyl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;N-[3-(1H-isoindol-5-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;4-[2-[[2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]benzamide;[4-[2-[[2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]phenyl] carbamate is COc1ccc(CC(CC(=O)C(C)NC(=O)CN2CCOCC2)C(=O)NC(Cc2ccc(C(N)=O)cc2)C(=O)C2(C)CO2)cc1.COc1ccc(CC(CC(=O)C(C)NC(=O)CN2CCOCC2)C(=O)NC(Cc2ccc(CN(C)C)cc2)C(=O)C2(C)CO2)cc1.COc1ccc(CC(CC(=O)C(C)NC(=O)CN2CCOCC2)C(=O)NC(Cc2ccc(OC(N)=O)cc2)C(=O)C2(C)CO2)cc1.COc1ccc(CC(CC(=O)C(C)NC(=O)CN2CCOCC2)C(=O)NC(Cc2ccc3c(c2)C=NC3)C(=O)C2(C)CO2)cc1.

What is the InChIKey of N-[3-[4-[(dimethylamino)methyl]phenyl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;N-[3-(1H-isoindol-5-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;4-[2-[[2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]benzamide;[4-[2-[[2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]phenyl] carbamate?

The InChIKey is IEPFGSQBRZFPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N4O7.C34H42N4O7.C33H42N4O9.C33H42N4O8/c1-24(36-32(41)22-39-14-16-45-17-15-39)31(40)20-28(18-25-10-12-29(44-5)13-11-25)34(43)37-30(33(42)35(2)23-46-35)19-26-6-8-27(9-7-26)21-38(3)4;1-22(36-31(40)20-38-10-12-44-13-11-38)30(39)17-26(14-23-5-8-28(43-3)9-6-23)33(42)37-29(32(41)34(2)21-45-34)16-24-4-7-25-18-35-19-27(25)15-24;1-21(35-29(39)19-37-12-14-44-15-13-37)28(38)18-24(16-22-4-8-25(43-3)9-5-22)31(41)36-27(30(40)33(2)20-45-33)17-23-6-10-26(11-7-23)46-32(34)42;1-21(35-29(39)19-37-12-14-44-15-13-37)28(38)18-25(16-22-6-10-26(43-3)11-7-22)32(42)36-27(30(40)33(2)20-45-33)17-23-4-8-24(9-5-23)31(34)41/h6-13,24,28,30H,14-23H2,1-5H3,(H,36,41)(H,37,43);4-9,15,19,22,26,29H,10-14,16-18,20-21H2,1-3H3,(H,36,40)(H,37,42);4-11,21,24,27H,12-20H2,1-3H3,(H2,34,42)(H,35,39)(H,36,41);4-11,21,25,27H,12-20H2,1-3H3,(H2,34,41)(H,35,39)(H,36,42).

What are the key properties of N-[3-[4-[(dimethylamino)methyl]phenyl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;N-[3-(1H-isoindol-5-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;4-[2-[[2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]benzamide;[4-[2-[[2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]phenyl] carbamate?

N-[3-[4-[(dimethylamino)methyl]phenyl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;N-[3-(1H-isoindol-5-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;4-[2-[[2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]benzamide;[4-[2-[[2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]phenyl] carbamate has a molecular weight of 2516.96 g/mol, XLogP of 5.49, 64 rotatable bonds, 10 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[(dimethylamino)methyl]phenyl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;N-[3-(1H-isoindol-5-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;4-[2-[[2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]benzamide;[4-[2-[[2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanoyl]amino]-3-(2-methyloxiran-2-yl)-3-oxopropyl]phenyl] carbamate is sourced from PubChem (CID 158676585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).