tert-butyl 4-[2-[[3-[[4-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-(methylamino)ethyl]piperazine-1-carboxylate;3-[[4-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid;1-N-[4-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-piperazin-1-ylethyl)benzene-1,3-dicarboxamide;methane

C138H185N21O14 — CID 157232443

About tert-butyl 4-[2-[[3-[[4-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-(methylamino)ethyl]piperazine-1-carboxylate;3-[[4-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid;1-N-[4-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-piperazin-1-ylethyl)benzene-1,3-dicarboxamide;methane

tert-butyl 4-[2-[[3-[[4-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-(methylamino)ethyl]piperazine-1-carboxylate;3-[[4-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid;1-N-[4-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-piperazin-1-ylethyl)benzene-1,3-dicarboxamide;methane (PubChem CID 157232443) has the molecular formula C138H185N21O14 and a molecular weight of 2362.13 g/mol. Its IUPAC name is tert-butyl 4-[2-[[3-[[4-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-(methylamino)ethyl]piperazine-1-carboxylate;3-[[4-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid;1-N-[4-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-piperazin-1-ylethyl)benzene-1,3-dicarboxamide;methane.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[[3-[[4-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-(methylamino)ethyl]piperazine-1-carboxylate;3-[[4-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid;1-N-[4-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-piperazin-1-ylethyl)benzene-1,3-dicarboxamide;methane
• PubChem CID: 157232443
• Molecular Formula: C138H185N21O14
• Molecular Weight: 2362.13 g/mol
• Exact Mass: 2360.44
• IUPAC Name: tert-butyl 4-[2-[[3-[[4-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-(methylamino)ethyl]piperazine-1-carboxylate;3-[[4-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid;1-N-[4-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-piperazin-1-ylethyl)benzene-1,3-dicarboxamide;methane
• SMILES: C.C.C.C.C.CCN(CC)c1ccc(NC(=O)c2cccc(C(=O)N(C)CCN3CCN(C(=O)OC(C)(C)C)CC3)c2)c(-c2cc(C(=O)N[C@H]3CCCc4ccccc43)ccn2)c1.CCN(CC)c1ccc(NC(=O)c2cccc(C(=O)N(C)CCN3CCNCC3)c2)c(-c2cc(C(=O)N[C@H]3CCCc4ccccc43)ccn2)c1.CCN(CC)c1ccc(NC(=O)c2cccc(C(=O)O)c2)c(-c2cc(C(=O)N[C@H]3CCCc4ccccc43)ccn2)c1.CNCCN1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C46H57N7O5.C41H49N7O3.C34H34N4O4.C12H25N3O2.5CH4/c1-7-52(8-2)36-19-20-40(38(31-36)41-30-34(21-22-47-41)43(55)48-39-18-12-14-32-13-9-10-17-37(32)39)49-42(54)33-15-11-16-35(29-33)44(56)50(6)23-24-51-25-27-53(28-26-51)45(57)58-46(3,4)5;1-4-48(5-2)33-16-17-37(45-39(49)30-12-8-13-32(26-30)41(51)46(3)24-25-47-22-20-42-21-23-47)35(28-33)38-27-31(18-19-43-38)40(50)44-36-15-9-11-29-10-6-7-14-34(29)36;1-3-38(4-2)26-15-16-30(37-32(39)23-11-7-12-25(19-23)34(41)42)28(21-26)31-20-24(17-18-35-31)33(40)36-29-14-8-10-22-9-5-6-13-27(22)29;1-12(2,3)17-11(16)15-9-7-14(8-10-15)6-5-13-4;;;;;/h9-11,13,15-17,19-22,29-31,39H,7-8,12,14,18,23-28H2,1-6H3,(H,48,55)(H,49,54);6-8,10,12-14,16-19,26-28,36,42H,4-5,9,11,15,20-25H2,1-3H3,(H,44,50)(H,45,49);5-7,9,11-13,15-21,29H,3-4,8,10,14H2,1-2H3,(H,36,40)(H,37,39)(H,41,42);13H,5-10H2,1-4H3;5*1H4/t39-;36-;29-;;;;;;/m000....../s1
• InChIKey: AUGDYTOITKHYRT-JPQWVYFISA-N
• XLogP: 23.20
• TPSA: 393.77 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 36
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2362.13
LogP ≤ 5	23.20
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[3-[[4-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-(methylamino)ethyl]piperazine-1-carboxylate;3-[[4-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid;1-N-[4-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-piperazin-1-ylethyl)benzene-1,3-dicarboxamide;methane?

The IUPAC name of tert-butyl 4-[2-[[3-[[4-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-(methylamino)ethyl]piperazine-1-carboxylate;3-[[4-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid;1-N-[4-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-piperazin-1-ylethyl)benzene-1,3-dicarboxamide;methane (CID 157232443) is tert-butyl 4-[2-[[3-[[4-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-(methylamino)ethyl]piperazine-1-carboxylate;3-[[4-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid;1-N-[4-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-piperazin-1-ylethyl)benzene-1,3-dicarboxamide;methane.

What is the SMILES notation for tert-butyl 4-[2-[[3-[[4-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-(methylamino)ethyl]piperazine-1-carboxylate;3-[[4-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid;1-N-[4-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-piperazin-1-ylethyl)benzene-1,3-dicarboxamide;methane?

The canonical SMILES for tert-butyl 4-[2-[[3-[[4-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-(methylamino)ethyl]piperazine-1-carboxylate;3-[[4-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid;1-N-[4-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-piperazin-1-ylethyl)benzene-1,3-dicarboxamide;methane is C.C.C.C.C.CCN(CC)c1ccc(NC(=O)c2cccc(C(=O)N(C)CCN3CCN(C(=O)OC(C)(C)C)CC3)c2)c(-c2cc(C(=O)N[C@H]3CCCc4ccccc43)ccn2)c1.CCN(CC)c1ccc(NC(=O)c2cccc(C(=O)N(C)CCN3CCNCC3)c2)c(-c2cc(C(=O)N[C@H]3CCCc4ccccc43)ccn2)c1.CCN(CC)c1ccc(NC(=O)c2cccc(C(=O)O)c2)c(-c2cc(C(=O)N[C@H]3CCCc4ccccc43)ccn2)c1.CNCCN1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[2-[[3-[[4-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-(methylamino)ethyl]piperazine-1-carboxylate;3-[[4-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid;1-N-[4-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-piperazin-1-ylethyl)benzene-1,3-dicarboxamide;methane?

The InChIKey is AUGDYTOITKHYRT-JPQWVYFISA-N. The full InChI is InChI=1S/C46H57N7O5.C41H49N7O3.C34H34N4O4.C12H25N3O2.5CH4/c1-7-52(8-2)36-19-20-40(38(31-36)41-30-34(21-22-47-41)43(55)48-39-18-12-14-32-13-9-10-17-37(32)39)49-42(54)33-15-11-16-35(29-33)44(56)50(6)23-24-51-25-27-53(28-26-51)45(57)58-46(3,4)5;1-4-48(5-2)33-16-17-37(45-39(49)30-12-8-13-32(26-30)41(51)46(3)24-25-47-22-20-42-21-23-47)35(28-33)38-27-31(18-19-43-38)40(50)44-36-15-9-11-29-10-6-7-14-34(29)36;1-3-38(4-2)26-15-16-30(37-32(39)23-11-7-12-25(19-23)34(41)42)28(21-26)31-20-24(17-18-35-31)33(40)36-29-14-8-10-22-9-5-6-13-27(22)29;1-12(2,3)17-11(16)15-9-7-14(8-10-15)6-5-13-4;;;;;/h9-11,13,15-17,19-22,29-31,39H,7-8,12,14,18,23-28H2,1-6H3,(H,48,55)(H,49,54);6-8,10,12-14,16-19,26-28,36,42H,4-5,9,11,15,20-25H2,1-3H3,(H,44,50)(H,45,49);5-7,9,11-13,15-21,29H,3-4,8,10,14H2,1-2H3,(H,36,40)(H,37,39)(H,41,42);13H,5-10H2,1-4H3;5*1H4/t39-;36-;29-;;;;;;/m000....../s1.

What are the key properties of tert-butyl 4-[2-[[3-[[4-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-(methylamino)ethyl]piperazine-1-carboxylate;3-[[4-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid;1-N-[4-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-piperazin-1-ylethyl)benzene-1,3-dicarboxamide;methane?

tert-butyl 4-[2-[[3-[[4-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-(methylamino)ethyl]piperazine-1-carboxylate;3-[[4-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid;1-N-[4-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-piperazin-1-ylethyl)benzene-1,3-dicarboxamide;methane has a molecular weight of 2362.13 g/mol, XLogP of 23.20, 36 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[[3-[[4-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-(methylamino)ethyl]piperazine-1-carboxylate;3-[[4-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid;1-N-[4-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-piperazin-1-ylethyl)benzene-1,3-dicarboxamide;methane is sourced from PubChem (CID 157232443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).