tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-(piperidin-4-ylamino)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;ethyl 5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate;ethyl 5-[4-[[2-[[1-[3-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate

C118H184N30O14 — CID 158039700

About tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-(piperidin-4-ylamino)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;ethyl 5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate;ethyl 5-[4-[[2-[[1-[3-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate

tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-(piperidin-4-ylamino)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;ethyl 5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate;ethyl 5-[4-[[2-[[1-[3-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate (PubChem CID 158039700) has the molecular formula C118H184N30O14 and a molecular weight of 2246.97 g/mol. Its IUPAC name is tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-(piperidin-4-ylamino)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;ethyl 5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate;ethyl 5-[4-[[2-[[1-[3-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-(piperidin-4-ylamino)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;ethyl 5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate;ethyl 5-[4-[[2-[[1-[3-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate
• PubChem CID: 158039700
• Molecular Formula: C118H184N30O14
• Molecular Weight: 2246.97 g/mol
• Exact Mass: 2245.46
• IUPAC Name: tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-(piperidin-4-ylamino)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;ethyl 5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate;ethyl 5-[4-[[2-[[1-[3-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate
• SMILES: CC(C)(C)OC(=O)N(CCCN(C(=O)OC(C)(C)C)C1CCCCC1)CCCn1cc(CNc2nc(NC3CCNCC3)c3ccccc3n2)nn1.CCOC(=O)CCCC(=O)N1CCC(Nc2nc(NCc3cn(CCCN(CCCN(C(=O)OC(C)(C)C)C4CCCCC4)C(=O)OC(C)(C)C)nn3)nc3ccccc23)CC1.CCOC(=O)CCCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1
• InChI: InChI=1S/C45H70N10O7.C38H60N10O4.C35H54N10O3/c1-8-60-39(57)22-14-21-38(56)52-29-23-33(24-30-52)47-40-36-19-12-13-20-37(36)48-41(49-40)46-31-34-32-54(51-50-34)27-15-25-53(42(58)61-44(2,3)4)26-16-28-55(35-17-10-9-11-18-35)43(59)62-45(5,6)7;1-37(2,3)51-35(49)46(23-13-25-48(30-14-8-7-9-15-30)36(50)52-38(4,5)6)22-12-24-47-27-29(44-45-47)26-40-34-42-32-17-11-10-16-31(32)33(43-34)41-28-18-20-39-21-19-28;1-2-48-33(47)16-8-15-32(46)44-23-17-28(18-24-44)39-34-30-13-6-7-14-31(30)40-35(41-34)38-25-29-26-45(43-42-29)22-10-20-36-19-9-21-37-27-11-4-3-5-12-27/h12-13,19-20,32-33,35H,8-11,14-18,21-31H2,1-7H3,(H2,46,47,48,49);10-11,16-17,27-28,30,39H,7-9,12-15,18-26H2,1-6H3,(H2,40,41,42,43);6-7,13-14,26-28,36-37H,2-5,8-12,15-25H2,1H3,(H2,38,39,40,41)
• InChIKey: FIETZJZFXYAAES-UHFFFAOYSA-N
• XLogP: 18.40
• TPSA: 489.12 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 38
• Rotatable Bonds: 52
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2246.97
LogP ≤ 5	18.40
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-(piperidin-4-ylamino)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;ethyl 5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate;ethyl 5-[4-[[2-[[1-[3-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate?

The IUPAC name of tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-(piperidin-4-ylamino)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;ethyl 5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate;ethyl 5-[4-[[2-[[1-[3-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate (CID 158039700) is tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-(piperidin-4-ylamino)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;ethyl 5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate;ethyl 5-[4-[[2-[[1-[3-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate.

What is the SMILES notation for tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-(piperidin-4-ylamino)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;ethyl 5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate;ethyl 5-[4-[[2-[[1-[3-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate?

The canonical SMILES for tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-(piperidin-4-ylamino)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;ethyl 5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate;ethyl 5-[4-[[2-[[1-[3-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate is CC(C)(C)OC(=O)N(CCCN(C(=O)OC(C)(C)C)C1CCCCC1)CCCn1cc(CNc2nc(NC3CCNCC3)c3ccccc3n2)nn1.CCOC(=O)CCCC(=O)N1CCC(Nc2nc(NCc3cn(CCCN(CCCN(C(=O)OC(C)(C)C)C4CCCCC4)C(=O)OC(C)(C)C)nn3)nc3ccccc23)CC1.CCOC(=O)CCCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1.

What is the InChIKey of tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-(piperidin-4-ylamino)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;ethyl 5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate;ethyl 5-[4-[[2-[[1-[3-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate?

The InChIKey is FIETZJZFXYAAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H70N10O7.C38H60N10O4.C35H54N10O3/c1-8-60-39(57)22-14-21-38(56)52-29-23-33(24-30-52)47-40-36-19-12-13-20-37(36)48-41(49-40)46-31-34-32-54(51-50-34)27-15-25-53(42(58)61-44(2,3)4)26-16-28-55(35-17-10-9-11-18-35)43(59)62-45(5,6)7;1-37(2,3)51-35(49)46(23-13-25-48(30-14-8-7-9-15-30)36(50)52-38(4,5)6)22-12-24-47-27-29(44-45-47)26-40-34-42-32-17-11-10-16-31(32)33(43-34)41-28-18-20-39-21-19-28;1-2-48-33(47)16-8-15-32(46)44-23-17-28(18-24-44)39-34-30-13-6-7-14-31(30)40-35(41-34)38-25-29-26-45(43-42-29)22-10-20-36-19-9-21-37-27-11-4-3-5-12-27/h12-13,19-20,32-33,35H,8-11,14-18,21-31H2,1-7H3,(H2,46,47,48,49);10-11,16-17,27-28,30,39H,7-9,12-15,18-26H2,1-6H3,(H2,40,41,42,43);6-7,13-14,26-28,36-37H,2-5,8-12,15-25H2,1H3,(H2,38,39,40,41).

What are the key properties of tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-(piperidin-4-ylamino)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;ethyl 5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate;ethyl 5-[4-[[2-[[1-[3-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate?

tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-(piperidin-4-ylamino)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;ethyl 5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate;ethyl 5-[4-[[2-[[1-[3-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate has a molecular weight of 2246.97 g/mol, XLogP of 18.40, 52 rotatable bonds, 9 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-(piperidin-4-ylamino)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;ethyl 5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate;ethyl 5-[4-[[2-[[1-[3-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate is sourced from PubChem (CID 158039700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).