(2S)-N-[(2S,5R)-5-(cyclohexen-1-ylmethyl)-1-(3-hydroxy-4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-2-(hydroxymethyl)-5-morpholin-4-yl-4-oxopentanamide;(2S)-N-[(2S,5R)-5-(cyclohexen-1-ylmethyl)-6-[(2R)-2-methyloxiran-2-yl]-1-(4-methylsulfonylphenyl)-3,6-dioxohexan-2-yl]-2-(hydroxymethyl)-5-morpholin-4-yl-4-oxopentanamide;bis(N-[(2R,5R)-6-[[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-4-hydroxy-1-methylcyclohexane-1-carboxamide)

C132H184N8O32S — CID 159523436

About (2S)-N-[(2S,5R)-5-(cyclohexen-1-ylmethyl)-1-(3-hydroxy-4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-2-(hydroxymethyl)-5-morpholin-4-yl-4-oxopentanamide;(2S)-N-[(2S,5R)-5-(cyclohexen-1-ylmethyl)-6-[(2R)-2-methyloxiran-2-yl]-1-(4-methylsulfonylphenyl)-3,6-dioxohexan-2-yl]-2-(hydroxymethyl)-5-morpholin-4-yl-4-oxopentanamide;bis(N-[(2R,5R)-6-[[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-4-hydroxy-1-methylcyclohexane-1-carboxamide)

(2S)-N-[(2S,5R)-5-(cyclohexen-1-ylmethyl)-1-(3-hydroxy-4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-2-(hydroxymethyl)-5-morpholin-4-yl-4-oxopentanamide;(2S)-N-[(2S,5R)-5-(cyclohexen-1-ylmethyl)-6-[(2R)-2-methyloxiran-2-yl]-1-(4-methylsulfonylphenyl)-3,6-dioxohexan-2-yl]-2-(hydroxymethyl)-5-morpholin-4-yl-4-oxopentanamide;bis(N-[(2R,5R)-6-[[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-4-hydroxy-1-methylcyclohexane-1-carboxamide) (PubChem CID 159523436) has the molecular formula C132H184N8O32S and a molecular weight of 2427.01 g/mol. Its IUPAC name is (2S)-N-[(2S,5R)-5-(cyclohexen-1-ylmethyl)-1-(3-hydroxy-4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-2-(hydroxymethyl)-5-morpholin-4-yl-4-oxopentanamide;(2S)-N-[(2S,5R)-5-(cyclohexen-1-ylmethyl)-6-[(2R)-2-methyloxiran-2-yl]-1-(4-methylsulfonylphenyl)-3,6-dioxohexan-2-yl]-2-(hydroxymethyl)-5-morpholin-4-yl-4-oxopentanamide;bis(N-[(2R,5R)-6-[[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-4-hydroxy-1-methylcyclohexane-1-carboxamide).

Molecular Properties

• Compound Name: (2S)-N-[(2S,5R)-5-(cyclohexen-1-ylmethyl)-1-(3-hydroxy-4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-2-(hydroxymethyl)-5-morpholin-4-yl-4-oxopentanamide;(2S)-N-[(2S,5R)-5-(cyclohexen-1-ylmethyl)-6-[(2R)-2-methyloxiran-2-yl]-1-(4-methylsulfonylphenyl)-3,6-dioxohexan-2-yl]-2-(hydroxymethyl)-5-morpholin-4-yl-4-oxopentanamide;bis(N-[(2R,5R)-6-[[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-4-hydroxy-1-methylcyclohexane-1-carboxamide)
• PubChem CID: 159523436
• Molecular Formula: C132H184N8O32S
• Molecular Weight: 2427.01 g/mol
• Exact Mass: 2425.27
• IUPAC Name: (2S)-N-[(2S,5R)-5-(cyclohexen-1-ylmethyl)-1-(3-hydroxy-4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-2-(hydroxymethyl)-5-morpholin-4-yl-4-oxopentanamide;(2S)-N-[(2S,5R)-5-(cyclohexen-1-ylmethyl)-6-[(2R)-2-methyloxiran-2-yl]-1-(4-methylsulfonylphenyl)-3,6-dioxohexan-2-yl]-2-(hydroxymethyl)-5-morpholin-4-yl-4-oxopentanamide;bis(N-[(2R,5R)-6-[[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-4-hydroxy-1-methylcyclohexane-1-carboxamide)
• SMILES: COc1ccc(C[C@H](CC(=O)[C@@H](C)NC(=O)C2(C)CCC(O)CC2)C(=O)N[C@@H](CC2=CCCC2)C(=O)[C@@]2(C)CO2)cc1.COc1ccc(C[C@H](CC(=O)[C@@H](C)NC(=O)C2(C)CCC(O)CC2)C(=O)N[C@@H](CC2=CCCC2)C(=O)[C@@]2(C)CO2)cc1.COc1ccc(C[C@H](NC(=O)C(CO)CC(=O)CN2CCOCC2)C(=O)C[C@@H](CC2=CCCCC2)C(=O)[C@@]2(C)CO2)cc1O.C[C@]1(C(=O)[C@@H](CC(=O)[C@H](Cc2ccc(S(C)(=O)=O)cc2)NC(=O)[C@H](CO)CC(=O)CN2CCOCC2)CC2=CCCCC2)CO1
• InChI: InChI=1S/C33H46N2O9S.C33H46N2O9.2C33H46N2O7/c1-33(22-44-33)31(39)25(16-23-6-4-3-5-7-23)19-30(38)29(17-24-8-10-28(11-9-24)45(2,41)42)34-32(40)26(21-36)18-27(37)20-35-12-14-43-15-13-35;1-33(21-44-33)31(40)24(14-22-6-4-3-5-7-22)18-28(38)27(15-23-8-9-30(42-2)29(39)16-23)34-32(41)25(20-36)17-26(37)19-35-10-12-43-13-11-35;2*1-21(34-31(40)32(2)15-13-25(36)14-16-32)28(37)19-24(17-23-9-11-26(41-4)12-10-23)30(39)35-27(18-22-7-5-6-8-22)29(38)33(3)20-42-33/h6,8-11,25-26,29,36H,3-5,7,12-22H2,1-2H3,(H,34,40);6,8-9,16,24-25,27,36,39H,3-5,7,10-15,17-21H2,1-2H3,(H,34,41);2*7,9-12,21,24-25,27,36H,5-6,8,13-20H2,1-4H3,(H,34,40)(H,35,39)/t25-,26+,29+,33-;24-,25?,27+,33-;2*21-,24-,25?,27+,32?,33-/m1111/s1
• InChIKey: MCCBKUXQCBWTQR-DHCBREHRSA-N
• XLogP: 11.20
• TPSA: 583.34 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 34
• Rotatable Bonds: 62
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2427.01
LogP ≤ 5	11.20
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	34

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 (2S)-N-[(2S,5R)-5-(cyclohexen-1-ylmethyl)-1-(3-hydroxy-4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-2-(hydroxymethyl)-5-morpholin-4-yl-4-oxopentanamide;(2S)-N-[(2S,5R)-5-(cyclohexen-1-ylmethyl)-6-[(2R)-2-methyloxiran-2-yl]-1-(4-methylsulfonylphenyl)-3,6-dioxohexan-2-yl]-2-(hydroxymethyl)-5-morpholin-4-yl-4-oxopentanamide;bis(N-[(2R,5R)-6-[[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-4-hydroxy-1-methylcyclohexane-1-carboxamide)?

The IUPAC name of (2S)-N-[(2S,5R)-5-(cyclohexen-1-ylmethyl)-1-(3-hydroxy-4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-2-(hydroxymethyl)-5-morpholin-4-yl-4-oxopentanamide;(2S)-N-[(2S,5R)-5-(cyclohexen-1-ylmethyl)-6-[(2R)-2-methyloxiran-2-yl]-1-(4-methylsulfonylphenyl)-3,6-dioxohexan-2-yl]-2-(hydroxymethyl)-5-morpholin-4-yl-4-oxopentanamide;bis(N-[(2R,5R)-6-[[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-4-hydroxy-1-methylcyclohexane-1-carboxamide) (CID 159523436) is (2S)-N-[(2S,5R)-5-(cyclohexen-1-ylmethyl)-1-(3-hydroxy-4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-2-(hydroxymethyl)-5-morpholin-4-yl-4-oxopentanamide;(2S)-N-[(2S,5R)-5-(cyclohexen-1-ylmethyl)-6-[(2R)-2-methyloxiran-2-yl]-1-(4-methylsulfonylphenyl)-3,6-dioxohexan-2-yl]-2-(hydroxymethyl)-5-morpholin-4-yl-4-oxopentanamide;bis(N-[(2R,5R)-6-[[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-4-hydroxy-1-methylcyclohexane-1-carboxamide).

What is the SMILES notation for (2S)-N-[(2S,5R)-5-(cyclohexen-1-ylmethyl)-1-(3-hydroxy-4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-2-(hydroxymethyl)-5-morpholin-4-yl-4-oxopentanamide;(2S)-N-[(2S,5R)-5-(cyclohexen-1-ylmethyl)-6-[(2R)-2-methyloxiran-2-yl]-1-(4-methylsulfonylphenyl)-3,6-dioxohexan-2-yl]-2-(hydroxymethyl)-5-morpholin-4-yl-4-oxopentanamide;bis(N-[(2R,5R)-6-[[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-4-hydroxy-1-methylcyclohexane-1-carboxamide)?

The canonical SMILES for (2S)-N-[(2S,5R)-5-(cyclohexen-1-ylmethyl)-1-(3-hydroxy-4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-2-(hydroxymethyl)-5-morpholin-4-yl-4-oxopentanamide;(2S)-N-[(2S,5R)-5-(cyclohexen-1-ylmethyl)-6-[(2R)-2-methyloxiran-2-yl]-1-(4-methylsulfonylphenyl)-3,6-dioxohexan-2-yl]-2-(hydroxymethyl)-5-morpholin-4-yl-4-oxopentanamide;bis(N-[(2R,5R)-6-[[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-4-hydroxy-1-methylcyclohexane-1-carboxamide) is COc1ccc(C[C@H](CC(=O)[C@@H](C)NC(=O)C2(C)CCC(O)CC2)C(=O)N[C@@H](CC2=CCCC2)C(=O)[C@@]2(C)CO2)cc1.COc1ccc(C[C@H](CC(=O)[C@@H](C)NC(=O)C2(C)CCC(O)CC2)C(=O)N[C@@H](CC2=CCCC2)C(=O)[C@@]2(C)CO2)cc1.COc1ccc(C[C@H](NC(=O)C(CO)CC(=O)CN2CCOCC2)C(=O)C[C@@H](CC2=CCCCC2)C(=O)[C@@]2(C)CO2)cc1O.C[C@]1(C(=O)[C@@H](CC(=O)[C@H](Cc2ccc(S(C)(=O)=O)cc2)NC(=O)[C@H](CO)CC(=O)CN2CCOCC2)CC2=CCCCC2)CO1.

What is the InChIKey of (2S)-N-[(2S,5R)-5-(cyclohexen-1-ylmethyl)-1-(3-hydroxy-4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-2-(hydroxymethyl)-5-morpholin-4-yl-4-oxopentanamide;(2S)-N-[(2S,5R)-5-(cyclohexen-1-ylmethyl)-6-[(2R)-2-methyloxiran-2-yl]-1-(4-methylsulfonylphenyl)-3,6-dioxohexan-2-yl]-2-(hydroxymethyl)-5-morpholin-4-yl-4-oxopentanamide;bis(N-[(2R,5R)-6-[[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-4-hydroxy-1-methylcyclohexane-1-carboxamide)?

The InChIKey is MCCBKUXQCBWTQR-DHCBREHRSA-N. The full InChI is InChI=1S/C33H46N2O9S.C33H46N2O9.2C33H46N2O7/c1-33(22-44-33)31(39)25(16-23-6-4-3-5-7-23)19-30(38)29(17-24-8-10-28(11-9-24)45(2,41)42)34-32(40)26(21-36)18-27(37)20-35-12-14-43-15-13-35;1-33(21-44-33)31(40)24(14-22-6-4-3-5-7-22)18-28(38)27(15-23-8-9-30(42-2)29(39)16-23)34-32(41)25(20-36)17-26(37)19-35-10-12-43-13-11-35;2*1-21(34-31(40)32(2)15-13-25(36)14-16-32)28(37)19-24(17-23-9-11-26(41-4)12-10-23)30(39)35-27(18-22-7-5-6-8-22)29(38)33(3)20-42-33/h6,8-11,25-26,29,36H,3-5,7,12-22H2,1-2H3,(H,34,40);6,8-9,16,24-25,27,36,39H,3-5,7,10-15,17-21H2,1-2H3,(H,34,41);2*7,9-12,21,24-25,27,36H,5-6,8,13-20H2,1-4H3,(H,34,40)(H,35,39)/t25-,26+,29+,33-;24-,25?,27+,33-;2*21-,24-,25?,27+,32?,33-/m1111/s1.

What are the key properties of (2S)-N-[(2S,5R)-5-(cyclohexen-1-ylmethyl)-1-(3-hydroxy-4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-2-(hydroxymethyl)-5-morpholin-4-yl-4-oxopentanamide;(2S)-N-[(2S,5R)-5-(cyclohexen-1-ylmethyl)-6-[(2R)-2-methyloxiran-2-yl]-1-(4-methylsulfonylphenyl)-3,6-dioxohexan-2-yl]-2-(hydroxymethyl)-5-morpholin-4-yl-4-oxopentanamide;bis(N-[(2R,5R)-6-[[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-4-hydroxy-1-methylcyclohexane-1-carboxamide)?

(2S)-N-[(2S,5R)-5-(cyclohexen-1-ylmethyl)-1-(3-hydroxy-4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-2-(hydroxymethyl)-5-morpholin-4-yl-4-oxopentanamide;(2S)-N-[(2S,5R)-5-(cyclohexen-1-ylmethyl)-6-[(2R)-2-methyloxiran-2-yl]-1-(4-methylsulfonylphenyl)-3,6-dioxohexan-2-yl]-2-(hydroxymethyl)-5-morpholin-4-yl-4-oxopentanamide;bis(N-[(2R,5R)-6-[[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-4-hydroxy-1-methylcyclohexane-1-carboxamide) has a molecular weight of 2427.01 g/mol, XLogP of 11.20, 62 rotatable bonds, 11 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,5R)-5-(cyclohexen-1-ylmethyl)-1-(3-hydroxy-4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-2-(hydroxymethyl)-5-morpholin-4-yl-4-oxopentanamide;(2S)-N-[(2S,5R)-5-(cyclohexen-1-ylmethyl)-6-[(2R)-2-methyloxiran-2-yl]-1-(4-methylsulfonylphenyl)-3,6-dioxohexan-2-yl]-2-(hydroxymethyl)-5-morpholin-4-yl-4-oxopentanamide;bis(N-[(2R,5R)-6-[[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-4-hydroxy-1-methylcyclohexane-1-carboxamide) is sourced from PubChem (CID 159523436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).