[1-[[4-[[2-[tert-butyl(methyl)amino]ethyl-methylcarbamoyl]oxymethyl]phenyl]-methylcarbamoyl]oxy-2-methylpropyl] (2S)-2,3-dimethylbutanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(4-oxohexanoylamino)heptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-(2-propoxyethoxy)ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate;methane;2,2,3,4,4-pentamethylpentane

C146H255N21O28 — CID 158454545

About [1-[[4-[[2-[tert-butyl(methyl)amino]ethyl-methylcarbamoyl]oxymethyl]phenyl]-methylcarbamoyl]oxy-2-methylpropyl] (2S)-2,3-dimethylbutanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(4-oxohexanoylamino)heptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-(2-propoxyethoxy)ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate;methane;2,2,3,4,4-pentamethylpentane

[1-[[4-[[2-[tert-butyl(methyl)amino]ethyl-methylcarbamoyl]oxymethyl]phenyl]-methylcarbamoyl]oxy-2-methylpropyl] (2S)-2,3-dimethylbutanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(4-oxohexanoylamino)heptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-(2-propoxyethoxy)ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate;methane;2,2,3,4,4-pentamethylpentane (PubChem CID 158454545) has the molecular formula C146H255N21O28 and a molecular weight of 2752.76 g/mol. Its IUPAC name is [1-[[4-[[2-[tert-butyl(methyl)amino]ethyl-methylcarbamoyl]oxymethyl]phenyl]-methylcarbamoyl]oxy-2-methylpropyl] (2S)-2,3-dimethylbutanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(4-oxohexanoylamino)heptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-(2-propoxyethoxy)ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate;methane;2,2,3,4,4-pentamethylpentane.

Molecular Properties

• Compound Name: [1-[[4-[[2-[tert-butyl(methyl)amino]ethyl-methylcarbamoyl]oxymethyl]phenyl]-methylcarbamoyl]oxy-2-methylpropyl] (2S)-2,3-dimethylbutanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(4-oxohexanoylamino)heptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-(2-propoxyethoxy)ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate;methane;2,2,3,4,4-pentamethylpentane
• PubChem CID: 158454545
• Molecular Formula: C146H255N21O28
• Molecular Weight: 2752.76 g/mol
• Exact Mass: 2750.92
• IUPAC Name: [1-[[4-[[2-[tert-butyl(methyl)amino]ethyl-methylcarbamoyl]oxymethyl]phenyl]-methylcarbamoyl]oxy-2-methylpropyl] (2S)-2,3-dimethylbutanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(4-oxohexanoylamino)heptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-(2-propoxyethoxy)ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate;methane;2,2,3,4,4-pentamethylpentane
• SMILES: C.CC(C(C)(C)C)C(C)(C)C.CC(C)C(OC(=O)[C@@H](C)C(C)C)OC(=O)N(C)c1ccc(COC(=O)N(C)CCN(C)C(C)(C)C)cc1.CCC(=O)CCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCN(C)C(C)(C)C)cc1)C(C)C.CCCCCCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCN(C)C(C)(C)C)cc1)C(C)C.CCCOCCOCCOCCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCN(C)C(C)(C)C)cc1)C(C)C
• InChI: InChI=1S/C38H66N6O9.C35H60N6O6.C34H56N6O7.C28H47N3O6.C10H22.CH4/c1-9-20-50-22-24-52-25-23-51-21-16-33(46)42-34(28(2)3)32(45)26-30(11-10-17-40-36(39)48)35(47)41-31-14-12-29(13-15-31)27-53-37(49)43(7)18-19-44(8)38(4,5)6;1-9-10-11-12-15-30(43)39-31(25(2)3)29(42)23-27(14-13-20-37-33(36)45)32(44)38-28-18-16-26(17-19-28)24-47-34(46)40(7)21-22-41(8)35(4,5)6;1-9-27(41)16-17-29(43)38-30(23(2)3)28(42)21-25(11-10-18-36-32(35)45)31(44)37-26-14-12-24(13-15-26)22-47-33(46)39(7)19-20-40(8)34(4,5)6;1-19(2)21(5)24(32)36-25(20(3)4)37-27(34)31(11)23-14-12-22(13-15-23)18-35-26(33)29(9)16-17-30(10)28(6,7)8;1-8(9(2,3)4)10(5,6)7;/h12-15,28,30,34H,9-11,16-27H2,1-8H3,(H,41,47)(H,42,46)(H3,39,40,48);16-19,25,27,31H,9-15,20-24H2,1-8H3,(H,38,44)(H,39,43)(H3,36,37,45);12-15,23,25,30H,9-11,16-22H2,1-8H3,(H,37,44)(H,38,43)(H3,35,36,45);12-15,19-21,25H,16-18H2,1-11H3;8H,1-7H3;1H4/t30-,34+;27-,31+;25-,30+;21-,25?;;/m1110../s1
• InChIKey: HEKHANFCSDFBGP-WEYUBOIWSA-N
• XLogP: 22.57
• TPSA: 622.89 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 32
• Rotatable Bonds: 79
• Heavy Atoms: 195
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2752.76
LogP ≤ 5	22.57
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[4-[[2-[tert-butyl(methyl)amino]ethyl-methylcarbamoyl]oxymethyl]phenyl]-methylcarbamoyl]oxy-2-methylpropyl] (2S)-2,3-dimethylbutanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(4-oxohexanoylamino)heptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-(2-propoxyethoxy)ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate;methane;2,2,3,4,4-pentamethylpentane?

The IUPAC name of [1-[[4-[[2-[tert-butyl(methyl)amino]ethyl-methylcarbamoyl]oxymethyl]phenyl]-methylcarbamoyl]oxy-2-methylpropyl] (2S)-2,3-dimethylbutanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(4-oxohexanoylamino)heptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-(2-propoxyethoxy)ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate;methane;2,2,3,4,4-pentamethylpentane (CID 158454545) is [1-[[4-[[2-[tert-butyl(methyl)amino]ethyl-methylcarbamoyl]oxymethyl]phenyl]-methylcarbamoyl]oxy-2-methylpropyl] (2S)-2,3-dimethylbutanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(4-oxohexanoylamino)heptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-(2-propoxyethoxy)ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate;methane;2,2,3,4,4-pentamethylpentane.

What is the SMILES notation for [1-[[4-[[2-[tert-butyl(methyl)amino]ethyl-methylcarbamoyl]oxymethyl]phenyl]-methylcarbamoyl]oxy-2-methylpropyl] (2S)-2,3-dimethylbutanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(4-oxohexanoylamino)heptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-(2-propoxyethoxy)ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate;methane;2,2,3,4,4-pentamethylpentane?

The canonical SMILES for [1-[[4-[[2-[tert-butyl(methyl)amino]ethyl-methylcarbamoyl]oxymethyl]phenyl]-methylcarbamoyl]oxy-2-methylpropyl] (2S)-2,3-dimethylbutanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(4-oxohexanoylamino)heptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-(2-propoxyethoxy)ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate;methane;2,2,3,4,4-pentamethylpentane is C.CC(C(C)(C)C)C(C)(C)C.CC(C)C(OC(=O)[C@@H](C)C(C)C)OC(=O)N(C)c1ccc(COC(=O)N(C)CCN(C)C(C)(C)C)cc1.CCC(=O)CCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCN(C)C(C)(C)C)cc1)C(C)C.CCCCCCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCN(C)C(C)(C)C)cc1)C(C)C.CCCOCCOCCOCCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCN(C)C(C)(C)C)cc1)C(C)C.

What is the InChIKey of [1-[[4-[[2-[tert-butyl(methyl)amino]ethyl-methylcarbamoyl]oxymethyl]phenyl]-methylcarbamoyl]oxy-2-methylpropyl] (2S)-2,3-dimethylbutanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(4-oxohexanoylamino)heptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-(2-propoxyethoxy)ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate;methane;2,2,3,4,4-pentamethylpentane?

The InChIKey is HEKHANFCSDFBGP-WEYUBOIWSA-N. The full InChI is InChI=1S/C38H66N6O9.C35H60N6O6.C34H56N6O7.C28H47N3O6.C10H22.CH4/c1-9-20-50-22-24-52-25-23-51-21-16-33(46)42-34(28(2)3)32(45)26-30(11-10-17-40-36(39)48)35(47)41-31-14-12-29(13-15-31)27-53-37(49)43(7)18-19-44(8)38(4,5)6;1-9-10-11-12-15-30(43)39-31(25(2)3)29(42)23-27(14-13-20-37-33(36)45)32(44)38-28-18-16-26(17-19-28)24-47-34(46)40(7)21-22-41(8)35(4,5)6;1-9-27(41)16-17-29(43)38-30(23(2)3)28(42)21-25(11-10-18-36-32(35)45)31(44)37-26-14-12-24(13-15-26)22-47-33(46)39(7)19-20-40(8)34(4,5)6;1-19(2)21(5)24(32)36-25(20(3)4)37-27(34)31(11)23-14-12-22(13-15-23)18-35-26(33)29(9)16-17-30(10)28(6,7)8;1-8(9(2,3)4)10(5,6)7;/h12-15,28,30,34H,9-11,16-27H2,1-8H3,(H,41,47)(H,42,46)(H3,39,40,48);16-19,25,27,31H,9-15,20-24H2,1-8H3,(H,38,44)(H,39,43)(H3,36,37,45);12-15,23,25,30H,9-11,16-22H2,1-8H3,(H,37,44)(H,38,43)(H3,35,36,45);12-15,19-21,25H,16-18H2,1-11H3;8H,1-7H3;1H4/t30-,34+;27-,31+;25-,30+;21-,25?;;/m1110../s1.

What are the key properties of [1-[[4-[[2-[tert-butyl(methyl)amino]ethyl-methylcarbamoyl]oxymethyl]phenyl]-methylcarbamoyl]oxy-2-methylpropyl] (2S)-2,3-dimethylbutanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(4-oxohexanoylamino)heptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-(2-propoxyethoxy)ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate;methane;2,2,3,4,4-pentamethylpentane?

[1-[[4-[[2-[tert-butyl(methyl)amino]ethyl-methylcarbamoyl]oxymethyl]phenyl]-methylcarbamoyl]oxy-2-methylpropyl] (2S)-2,3-dimethylbutanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(4-oxohexanoylamino)heptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-(2-propoxyethoxy)ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate;methane;2,2,3,4,4-pentamethylpentane has a molecular weight of 2752.76 g/mol, XLogP of 22.57, 79 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[4-[[2-[tert-butyl(methyl)amino]ethyl-methylcarbamoyl]oxymethyl]phenyl]-methylcarbamoyl]oxy-2-methylpropyl] (2S)-2,3-dimethylbutanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(4-oxohexanoylamino)heptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-(2-propoxyethoxy)ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate;methane;2,2,3,4,4-pentamethylpentane is sourced from PubChem (CID 158454545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).