tert-butyl 2-[[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butyl]-[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]amino]acetate;tert-butyl 2-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-methylphenyl)propyl]amino]acetate;(2,5-dioxopyrrolidin-1-yl) 5-(4-methylanilino)-5-oxopentanoate;2-(methylamino)-6-[[5-(methylamino)-5-oxopentanoyl]amino]hexanoic acid

C115H193N11O29 — CID 159116223

About tert-butyl 2-[[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butyl]-[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]amino]acetate;tert-butyl 2-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-methylphenyl)propyl]amino]acetate;(2,5-dioxopyrrolidin-1-yl) 5-(4-methylanilino)-5-oxopentanoate;2-(methylamino)-6-[[5-(methylamino)-5-oxopentanoyl]amino]hexanoic acid

tert-butyl 2-[[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butyl]-[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]amino]acetate;tert-butyl 2-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-methylphenyl)propyl]amino]acetate;(2,5-dioxopyrrolidin-1-yl) 5-(4-methylanilino)-5-oxopentanoate;2-(methylamino)-6-[[5-(methylamino)-5-oxopentanoyl]amino]hexanoic acid (PubChem CID 159116223) has the molecular formula C115H193N11O29 and a molecular weight of 2193.86 g/mol. Its IUPAC name is tert-butyl 2-[[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butyl]-[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]amino]acetate;tert-butyl 2-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-methylphenyl)propyl]amino]acetate;(2,5-dioxopyrrolidin-1-yl) 5-(4-methylanilino)-5-oxopentanoate;2-(methylamino)-6-[[5-(methylamino)-5-oxopentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: tert-butyl 2-[[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butyl]-[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]amino]acetate;tert-butyl 2-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-methylphenyl)propyl]amino]acetate;(2,5-dioxopyrrolidin-1-yl) 5-(4-methylanilino)-5-oxopentanoate;2-(methylamino)-6-[[5-(methylamino)-5-oxopentanoyl]amino]hexanoic acid
• PubChem CID: 159116223
• Molecular Formula: C115H193N11O29
• Molecular Weight: 2193.86 g/mol
• Exact Mass: 2192.40
• IUPAC Name: tert-butyl 2-[[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butyl]-[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]amino]acetate;tert-butyl 2-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-methylphenyl)propyl]amino]acetate;(2,5-dioxopyrrolidin-1-yl) 5-(4-methylanilino)-5-oxopentanoate;2-(methylamino)-6-[[5-(methylamino)-5-oxopentanoyl]amino]hexanoic acid
• SMILES: CC[C@H](CN(CC(=O)OC(C)(C)C)[C@H]1CCCC[C@@H]1N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C.CNC(=O)CCCC(=O)NCCCCC(NC)C(=O)O.Cc1ccc(C[C@H](CN(CC(=O)OC(C)(C)C)[C@H]2CCCC[C@@H]2N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)cc1.Cc1ccc(NC(=O)CCCC(=O)ON2C(=O)CCC2=O)cc1
• InChI: InChI=1S/C46H77N3O10.C40H73N3O10.C16H18N2O5.C13H25N3O4/c1-32-21-23-33(24-22-32)25-34(47(27-37(50)55-42(2,3)4)28-38(51)56-43(5,6)7)26-48(29-39(52)57-44(8,9)10)35-19-17-18-20-36(35)49(30-40(53)58-45(11,12)13)31-41(54)59-46(14,15)16;1-17-28(41(23-31(44)49-36(2,3)4)24-32(45)50-37(5,6)7)22-42(25-33(46)51-38(8,9)10)29-20-18-19-21-30(29)43(26-34(47)52-39(11,12)13)27-35(48)53-40(14,15)16;1-11-5-7-12(8-6-11)17-13(19)3-2-4-16(22)23-18-14(20)9-10-15(18)21;1-14-10(13(19)20)6-3-4-9-16-12(18)8-5-7-11(17)15-2/h21-24,34-36H,17-20,25-31H2,1-16H3;28-30H,17-27H2,1-16H3;5-8H,2-4,9-10H2,1H3,(H,17,19);10,14H,3-9H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)/t34-,35+,36+;28-,29+,30+;;/m11../s1
• InChIKey: KFCSVMCUWIBTBO-DJKCKVEWSA-N
• XLogP: 14.10
• TPSA: 482.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 35
• Rotatable Bonds: 50
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2193.86
LogP ≤ 5	14.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butyl]-[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]amino]acetate;tert-butyl 2-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-methylphenyl)propyl]amino]acetate;(2,5-dioxopyrrolidin-1-yl) 5-(4-methylanilino)-5-oxopentanoate;2-(methylamino)-6-[[5-(methylamino)-5-oxopentanoyl]amino]hexanoic acid?

The IUPAC name of tert-butyl 2-[[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butyl]-[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]amino]acetate;tert-butyl 2-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-methylphenyl)propyl]amino]acetate;(2,5-dioxopyrrolidin-1-yl) 5-(4-methylanilino)-5-oxopentanoate;2-(methylamino)-6-[[5-(methylamino)-5-oxopentanoyl]amino]hexanoic acid (CID 159116223) is tert-butyl 2-[[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butyl]-[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]amino]acetate;tert-butyl 2-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-methylphenyl)propyl]amino]acetate;(2,5-dioxopyrrolidin-1-yl) 5-(4-methylanilino)-5-oxopentanoate;2-(methylamino)-6-[[5-(methylamino)-5-oxopentanoyl]amino]hexanoic acid.

What is the SMILES notation for tert-butyl 2-[[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butyl]-[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]amino]acetate;tert-butyl 2-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-methylphenyl)propyl]amino]acetate;(2,5-dioxopyrrolidin-1-yl) 5-(4-methylanilino)-5-oxopentanoate;2-(methylamino)-6-[[5-(methylamino)-5-oxopentanoyl]amino]hexanoic acid?

The canonical SMILES for tert-butyl 2-[[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butyl]-[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]amino]acetate;tert-butyl 2-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-methylphenyl)propyl]amino]acetate;(2,5-dioxopyrrolidin-1-yl) 5-(4-methylanilino)-5-oxopentanoate;2-(methylamino)-6-[[5-(methylamino)-5-oxopentanoyl]amino]hexanoic acid is CC[C@H](CN(CC(=O)OC(C)(C)C)[C@H]1CCCC[C@@H]1N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C.CNC(=O)CCCC(=O)NCCCCC(NC)C(=O)O.Cc1ccc(C[C@H](CN(CC(=O)OC(C)(C)C)[C@H]2CCCC[C@@H]2N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)cc1.Cc1ccc(NC(=O)CCCC(=O)ON2C(=O)CCC2=O)cc1.

What is the InChIKey of tert-butyl 2-[[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butyl]-[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]amino]acetate;tert-butyl 2-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-methylphenyl)propyl]amino]acetate;(2,5-dioxopyrrolidin-1-yl) 5-(4-methylanilino)-5-oxopentanoate;2-(methylamino)-6-[[5-(methylamino)-5-oxopentanoyl]amino]hexanoic acid?

The InChIKey is KFCSVMCUWIBTBO-DJKCKVEWSA-N. The full InChI is InChI=1S/C46H77N3O10.C40H73N3O10.C16H18N2O5.C13H25N3O4/c1-32-21-23-33(24-22-32)25-34(47(27-37(50)55-42(2,3)4)28-38(51)56-43(5,6)7)26-48(29-39(52)57-44(8,9)10)35-19-17-18-20-36(35)49(30-40(53)58-45(11,12)13)31-41(54)59-46(14,15)16;1-17-28(41(23-31(44)49-36(2,3)4)24-32(45)50-37(5,6)7)22-42(25-33(46)51-38(8,9)10)29-20-18-19-21-30(29)43(26-34(47)52-39(11,12)13)27-35(48)53-40(14,15)16;1-11-5-7-12(8-6-11)17-13(19)3-2-4-16(22)23-18-14(20)9-10-15(18)21;1-14-10(13(19)20)6-3-4-9-16-12(18)8-5-7-11(17)15-2/h21-24,34-36H,17-20,25-31H2,1-16H3;28-30H,17-27H2,1-16H3;5-8H,2-4,9-10H2,1H3,(H,17,19);10,14H,3-9H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)/t34-,35+,36+;28-,29+,30+;;/m11../s1.

What are the key properties of tert-butyl 2-[[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butyl]-[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]amino]acetate;tert-butyl 2-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-methylphenyl)propyl]amino]acetate;(2,5-dioxopyrrolidin-1-yl) 5-(4-methylanilino)-5-oxopentanoate;2-(methylamino)-6-[[5-(methylamino)-5-oxopentanoyl]amino]hexanoic acid?

tert-butyl 2-[[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butyl]-[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]amino]acetate;tert-butyl 2-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-methylphenyl)propyl]amino]acetate;(2,5-dioxopyrrolidin-1-yl) 5-(4-methylanilino)-5-oxopentanoate;2-(methylamino)-6-[[5-(methylamino)-5-oxopentanoyl]amino]hexanoic acid has a molecular weight of 2193.86 g/mol, XLogP of 14.10, 50 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butyl]-[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]amino]acetate;tert-butyl 2-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-methylphenyl)propyl]amino]acetate;(2,5-dioxopyrrolidin-1-yl) 5-(4-methylanilino)-5-oxopentanoate;2-(methylamino)-6-[[5-(methylamino)-5-oxopentanoyl]amino]hexanoic acid is sourced from PubChem (CID 159116223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).