[1-(4-acetamidophenyl)-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(3S,6S)-6-acetyl-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;N-[(3S,6R)-6-acetyl-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]acetamide;N-[(3S,6R)-9-(carbamoylamino)-2,6-dimethyl-4-oxononan-3-yl]-3-(2-methoxyethoxy)propanamide;(2R,3R,6R)-2-[(2S)-1-[(3R,4S,5S)-4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-1-hydroxy-3-methyl-7-phenyl-6-(1,3-thiazol-2-yl)heptan-4-one;bis(3-(2,5-dioxopyrrolidin-1-yl)-N-[2-(2-propoxyethoxy)ethyl]propanamide);bis(2-methylpropane)

C130H223N17O29S — CID 161468081

About [1-(4-acetamidophenyl)-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(3S,6S)-6-acetyl-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;N-[(3S,6R)-6-acetyl-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]acetamide;N-[(3S,6R)-9-(carbamoylamino)-2,6-dimethyl-4-oxononan-3-yl]-3-(2-methoxyethoxy)propanamide;(2R,3R,6R)-2-[(2S)-1-[(3R,4S,5S)-4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-1-hydroxy-3-methyl-7-phenyl-6-(1,3-thiazol-2-yl)heptan-4-one;bis(3-(2,5-dioxopyrrolidin-1-yl)-N-[2-(2-propoxyethoxy)ethyl]propanamide);bis(2-methylpropane)

[1-(4-acetamidophenyl)-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(3S,6S)-6-acetyl-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;N-[(3S,6R)-6-acetyl-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]acetamide;N-[(3S,6R)-9-(carbamoylamino)-2,6-dimethyl-4-oxononan-3-yl]-3-(2-methoxyethoxy)propanamide;(2R,3R,6R)-2-[(2S)-1-[(3R,4S,5S)-4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-1-hydroxy-3-methyl-7-phenyl-6-(1,3-thiazol-2-yl)heptan-4-one;bis(3-(2,5-dioxopyrrolidin-1-yl)-N-[2-(2-propoxyethoxy)ethyl]propanamide);bis(2-methylpropane) (PubChem CID 161468081) has the molecular formula C130H223N17O29S and a molecular weight of 2520.37 g/mol. Its IUPAC name is [1-(4-acetamidophenyl)-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(3S,6S)-6-acetyl-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;N-[(3S,6R)-6-acetyl-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]acetamide;N-[(3S,6R)-9-(carbamoylamino)-2,6-dimethyl-4-oxononan-3-yl]-3-(2-methoxyethoxy)propanamide;(2R,3R,6R)-2-[(2S)-1-[(3R,4S,5S)-4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-1-hydroxy-3-methyl-7-phenyl-6-(1,3-thiazol-2-yl)heptan-4-one;bis(3-(2,5-dioxopyrrolidin-1-yl)-N-[2-(2-propoxyethoxy)ethyl]propanamide);bis(2-methylpropane).

Molecular Properties

• Compound Name: [1-(4-acetamidophenyl)-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(3S,6S)-6-acetyl-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;N-[(3S,6R)-6-acetyl-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]acetamide;N-[(3S,6R)-9-(carbamoylamino)-2,6-dimethyl-4-oxononan-3-yl]-3-(2-methoxyethoxy)propanamide;(2R,3R,6R)-2-[(2S)-1-[(3R,4S,5S)-4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-1-hydroxy-3-methyl-7-phenyl-6-(1,3-thiazol-2-yl)heptan-4-one;bis(3-(2,5-dioxopyrrolidin-1-yl)-N-[2-(2-propoxyethoxy)ethyl]propanamide);bis(2-methylpropane)
• PubChem CID: 161468081
• Molecular Formula: C130H223N17O29S
• Molecular Weight: 2520.37 g/mol
• Exact Mass: 2518.62
• IUPAC Name: [1-(4-acetamidophenyl)-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(3S,6S)-6-acetyl-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;N-[(3S,6R)-6-acetyl-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]acetamide;N-[(3S,6R)-9-(carbamoylamino)-2,6-dimethyl-4-oxononan-3-yl]-3-(2-methoxyethoxy)propanamide;(2R,3R,6R)-2-[(2S)-1-[(3R,4S,5S)-4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-1-hydroxy-3-methyl-7-phenyl-6-(1,3-thiazol-2-yl)heptan-4-one;bis(3-(2,5-dioxopyrrolidin-1-yl)-N-[2-(2-propoxyethoxy)ethyl]propanamide);bis(2-methylpropane)
• SMILES: CC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(C)=O)C(C)C.CC(=O)Nc1ccc(C(OC(=O)N(C)[C@H](C(=O)C[C@H](C(C)=O)C(C)C)C(C)C)C(=O)N2CCN(C)CC2)cc1.CC(C)C.CC(C)C.CCCOCCOCCNC(=O)CCN1C(=O)CCC1=O.CCCOCCOCCNC(=O)CCN1C(=O)CCC1=O.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](CO)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C.COCCOCCC(=O)N[C@H](C(=O)C[C@H](C)CCCNC(N)=O)C(C)C
• InChI: InChI=1S/C32H49N3O4S.C29H44N4O6.C18H35N3O5.C15H27N3O4.2C14H24N2O5.2C4H10/c1-7-22(2)31(34(4)5)29(39-6)20-30(38)35-16-11-14-27(35)26(21-36)23(3)28(37)19-25(32-33-15-17-40-32)18-24-12-9-8-10-13-24;1-18(2)24(20(5)34)17-25(36)26(19(3)4)32(8)29(38)39-27(28(37)33-15-13-31(7)14-16-33)22-9-11-23(12-10-22)30-21(6)35;1-13(2)17(21-16(23)7-9-26-11-10-25-4)15(22)12-14(3)6-5-8-20-18(19)24;1-9(2)14(18-11(4)20)13(21)8-12(10(3)19)6-5-7-17-15(16)22;2*1-2-8-20-10-11-21-9-6-15-12(17)5-7-16-13(18)3-4-14(16)19;2*1-4(2)3/h8-10,12-13,15,17,22-23,25-27,29,31,36H,7,11,14,16,18-21H2,1-6H3;9-12,18-19,24,26-27H,13-17H2,1-8H3,(H,30,35);13-14,17H,5-12H2,1-4H3,(H,21,23)(H3,19,20,24);9,12,14H,5-8H2,1-4H3,(H,18,20)(H3,16,17,22);2*2-11H2,1H3,(H,15,17);2*4H,1-3H3/t22-,23+,25+,26+,27-,29+,31-;24-,26-,27?;14-,17+;12-,14+;;;;/m0011..../s1
• InChIKey: WCRYEACLQLHFED-LVFLLZAXSA-N
• XLogP: 13.90
• TPSA: 607.29 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 33
• Rotatable Bonds: 74
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2520.37
LogP ≤ 5	13.90
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetamidophenyl)-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(3S,6S)-6-acetyl-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;N-[(3S,6R)-6-acetyl-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]acetamide;N-[(3S,6R)-9-(carbamoylamino)-2,6-dimethyl-4-oxononan-3-yl]-3-(2-methoxyethoxy)propanamide;(2R,3R,6R)-2-[(2S)-1-[(3R,4S,5S)-4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-1-hydroxy-3-methyl-7-phenyl-6-(1,3-thiazol-2-yl)heptan-4-one;bis(3-(2,5-dioxopyrrolidin-1-yl)-N-[2-(2-propoxyethoxy)ethyl]propanamide);bis(2-methylpropane)?

The IUPAC name of [1-(4-acetamidophenyl)-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(3S,6S)-6-acetyl-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;N-[(3S,6R)-6-acetyl-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]acetamide;N-[(3S,6R)-9-(carbamoylamino)-2,6-dimethyl-4-oxononan-3-yl]-3-(2-methoxyethoxy)propanamide;(2R,3R,6R)-2-[(2S)-1-[(3R,4S,5S)-4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-1-hydroxy-3-methyl-7-phenyl-6-(1,3-thiazol-2-yl)heptan-4-one;bis(3-(2,5-dioxopyrrolidin-1-yl)-N-[2-(2-propoxyethoxy)ethyl]propanamide);bis(2-methylpropane) (CID 161468081) is [1-(4-acetamidophenyl)-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(3S,6S)-6-acetyl-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;N-[(3S,6R)-6-acetyl-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]acetamide;N-[(3S,6R)-9-(carbamoylamino)-2,6-dimethyl-4-oxononan-3-yl]-3-(2-methoxyethoxy)propanamide;(2R,3R,6R)-2-[(2S)-1-[(3R,4S,5S)-4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-1-hydroxy-3-methyl-7-phenyl-6-(1,3-thiazol-2-yl)heptan-4-one;bis(3-(2,5-dioxopyrrolidin-1-yl)-N-[2-(2-propoxyethoxy)ethyl]propanamide);bis(2-methylpropane).

What is the SMILES notation for [1-(4-acetamidophenyl)-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(3S,6S)-6-acetyl-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;N-[(3S,6R)-6-acetyl-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]acetamide;N-[(3S,6R)-9-(carbamoylamino)-2,6-dimethyl-4-oxononan-3-yl]-3-(2-methoxyethoxy)propanamide;(2R,3R,6R)-2-[(2S)-1-[(3R,4S,5S)-4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-1-hydroxy-3-methyl-7-phenyl-6-(1,3-thiazol-2-yl)heptan-4-one;bis(3-(2,5-dioxopyrrolidin-1-yl)-N-[2-(2-propoxyethoxy)ethyl]propanamide);bis(2-methylpropane)?

The canonical SMILES for [1-(4-acetamidophenyl)-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(3S,6S)-6-acetyl-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;N-[(3S,6R)-6-acetyl-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]acetamide;N-[(3S,6R)-9-(carbamoylamino)-2,6-dimethyl-4-oxononan-3-yl]-3-(2-methoxyethoxy)propanamide;(2R,3R,6R)-2-[(2S)-1-[(3R,4S,5S)-4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-1-hydroxy-3-methyl-7-phenyl-6-(1,3-thiazol-2-yl)heptan-4-one;bis(3-(2,5-dioxopyrrolidin-1-yl)-N-[2-(2-propoxyethoxy)ethyl]propanamide);bis(2-methylpropane) is CC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(C)=O)C(C)C.CC(=O)Nc1ccc(C(OC(=O)N(C)[C@H](C(=O)C[C@H](C(C)=O)C(C)C)C(C)C)C(=O)N2CCN(C)CC2)cc1.CC(C)C.CC(C)C.CCCOCCOCCNC(=O)CCN1C(=O)CCC1=O.CCCOCCOCCNC(=O)CCN1C(=O)CCC1=O.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](CO)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C.COCCOCCC(=O)N[C@H](C(=O)C[C@H](C)CCCNC(N)=O)C(C)C.

What is the InChIKey of [1-(4-acetamidophenyl)-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(3S,6S)-6-acetyl-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;N-[(3S,6R)-6-acetyl-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]acetamide;N-[(3S,6R)-9-(carbamoylamino)-2,6-dimethyl-4-oxononan-3-yl]-3-(2-methoxyethoxy)propanamide;(2R,3R,6R)-2-[(2S)-1-[(3R,4S,5S)-4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-1-hydroxy-3-methyl-7-phenyl-6-(1,3-thiazol-2-yl)heptan-4-one;bis(3-(2,5-dioxopyrrolidin-1-yl)-N-[2-(2-propoxyethoxy)ethyl]propanamide);bis(2-methylpropane)?

The InChIKey is WCRYEACLQLHFED-LVFLLZAXSA-N. The full InChI is InChI=1S/C32H49N3O4S.C29H44N4O6.C18H35N3O5.C15H27N3O4.2C14H24N2O5.2C4H10/c1-7-22(2)31(34(4)5)29(39-6)20-30(38)35-16-11-14-27(35)26(21-36)23(3)28(37)19-25(32-33-15-17-40-32)18-24-12-9-8-10-13-24;1-18(2)24(20(5)34)17-25(36)26(19(3)4)32(8)29(38)39-27(28(37)33-15-13-31(7)14-16-33)22-9-11-23(12-10-22)30-21(6)35;1-13(2)17(21-16(23)7-9-26-11-10-25-4)15(22)12-14(3)6-5-8-20-18(19)24;1-9(2)14(18-11(4)20)13(21)8-12(10(3)19)6-5-7-17-15(16)22;2*1-2-8-20-10-11-21-9-6-15-12(17)5-7-16-13(18)3-4-14(16)19;2*1-4(2)3/h8-10,12-13,15,17,22-23,25-27,29,31,36H,7,11,14,16,18-21H2,1-6H3;9-12,18-19,24,26-27H,13-17H2,1-8H3,(H,30,35);13-14,17H,5-12H2,1-4H3,(H,21,23)(H3,19,20,24);9,12,14H,5-8H2,1-4H3,(H,18,20)(H3,16,17,22);2*2-11H2,1H3,(H,15,17);2*4H,1-3H3/t22-,23+,25+,26+,27-,29+,31-;24-,26-,27?;14-,17+;12-,14+;;;;/m0011..../s1.

What are the key properties of [1-(4-acetamidophenyl)-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(3S,6S)-6-acetyl-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;N-[(3S,6R)-6-acetyl-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]acetamide;N-[(3S,6R)-9-(carbamoylamino)-2,6-dimethyl-4-oxononan-3-yl]-3-(2-methoxyethoxy)propanamide;(2R,3R,6R)-2-[(2S)-1-[(3R,4S,5S)-4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-1-hydroxy-3-methyl-7-phenyl-6-(1,3-thiazol-2-yl)heptan-4-one;bis(3-(2,5-dioxopyrrolidin-1-yl)-N-[2-(2-propoxyethoxy)ethyl]propanamide);bis(2-methylpropane)?

[1-(4-acetamidophenyl)-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(3S,6S)-6-acetyl-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;N-[(3S,6R)-6-acetyl-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]acetamide;N-[(3S,6R)-9-(carbamoylamino)-2,6-dimethyl-4-oxononan-3-yl]-3-(2-methoxyethoxy)propanamide;(2R,3R,6R)-2-[(2S)-1-[(3R,4S,5S)-4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-1-hydroxy-3-methyl-7-phenyl-6-(1,3-thiazol-2-yl)heptan-4-one;bis(3-(2,5-dioxopyrrolidin-1-yl)-N-[2-(2-propoxyethoxy)ethyl]propanamide);bis(2-methylpropane) has a molecular weight of 2520.37 g/mol, XLogP of 13.90, 74 rotatable bonds, 10 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-acetamidophenyl)-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(3S,6S)-6-acetyl-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;N-[(3S,6R)-6-acetyl-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]acetamide;N-[(3S,6R)-9-(carbamoylamino)-2,6-dimethyl-4-oxononan-3-yl]-3-(2-methoxyethoxy)propanamide;(2R,3R,6R)-2-[(2S)-1-[(3R,4S,5S)-4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-1-hydroxy-3-methyl-7-phenyl-6-(1,3-thiazol-2-yl)heptan-4-one;bis(3-(2,5-dioxopyrrolidin-1-yl)-N-[2-(2-propoxyethoxy)ethyl]propanamide);bis(2-methylpropane) is sourced from PubChem (CID 161468081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).