tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-(2,2-dimethylpropylamino)ethyl]carbamate;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2,2-dimethylpropanal;2,2-dimethylpropan-1-ol;1-(2,2-dimethylpropyl)imidazolidin-2-one;(14S)-8-[3-(2,2-dimethylpropyl)-2-oxoimidazolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one

C85H143ClN18O14S2 — CID 159679240

About tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-(2,2-dimethylpropylamino)ethyl]carbamate;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2,2-dimethylpropanal;2,2-dimethylpropan-1-ol;1-(2,2-dimethylpropyl)imidazolidin-2-one;(14S)-8-[3-(2,2-dimethylpropyl)-2-oxoimidazolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one

tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-(2,2-dimethylpropylamino)ethyl]carbamate;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2,2-dimethylpropanal;2,2-dimethylpropan-1-ol;1-(2,2-dimethylpropyl)imidazolidin-2-one;(14S)-8-[3-(2,2-dimethylpropyl)-2-oxoimidazolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one (PubChem CID 159679240) has the molecular formula C85H143ClN18O14S2 and a molecular weight of 1740.78 g/mol. Its IUPAC name is tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-(2,2-dimethylpropylamino)ethyl]carbamate;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2,2-dimethylpropanal;2,2-dimethylpropan-1-ol;1-(2,2-dimethylpropyl)imidazolidin-2-one;(14S)-8-[3-(2,2-dimethylpropyl)-2-oxoimidazolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one.

Molecular Properties

• Compound Name: tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-(2,2-dimethylpropylamino)ethyl]carbamate;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2,2-dimethylpropanal;2,2-dimethylpropan-1-ol;1-(2,2-dimethylpropyl)imidazolidin-2-one;(14S)-8-[3-(2,2-dimethylpropyl)-2-oxoimidazolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
• PubChem CID: 159679240
• Molecular Formula: C85H143ClN18O14S2
• Molecular Weight: 1740.78 g/mol
• Exact Mass: 1739.02
• IUPAC Name: tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-(2,2-dimethylpropylamino)ethyl]carbamate;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2,2-dimethylpropanal;2,2-dimethylpropan-1-ol;1-(2,2-dimethylpropyl)imidazolidin-2-one;(14S)-8-[3-(2,2-dimethylpropyl)-2-oxoimidazolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
• SMILES: CC(C)(C)C=O.CC(C)(C)CN1CCN(c2ccc3c(n2)N2C[C@@H](CCCNc4cccc(n4)S(=O)(=O)NC3=O)CC2(C)C)C1=O.CC(C)(C)CN1CCNC1=O.CC(C)(C)CNCCNC(=O)OC(C)(C)C.CC(C)(C)CO.CC(C)(C)OC(=O)NCCN.CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(Cl)nc3N1C2
• InChI: InChI=1S/C28H39N7O4S.C20H24ClN5O3S.C12H26N2O2.C8H16N2O.C7H16N2O2.C5H12O.C5H10O/c1-27(2,3)18-33-14-15-34(26(33)37)22-12-11-20-24(31-22)35-17-19(16-28(35,4)5)8-7-13-29-21-9-6-10-23(30-21)40(38,39)32-25(20)36;1-20(2)11-13-5-4-10-22-16-6-3-7-17(24-16)30(28,29)25-19(27)14-8-9-15(21)23-18(14)26(20)12-13;1-11(2,3)9-13-7-8-14-10(15)16-12(4,5)6;1-8(2,3)6-10-5-4-9-7(10)11;1-7(2,3)11-6(10)9-5-4-8;2*1-5(2,3)4-6/h6,9-12,19H,7-8,13-18H2,1-5H3,(H,29,30)(H,32,36);3,6-9,13H,4-5,10-12H2,1-2H3,(H,22,24)(H,25,27);13H,7-9H2,1-6H3,(H,14,15);4-6H2,1-3H3,(H,9,11);4-5,8H2,1-3H3,(H,9,10);6H,4H2,1-3H3;4H,1-3H3/t19-;13-;;;;;/m00...../s1
• InChIKey: MUZUONSXGSRCQO-FXKHYEJKSA-N
• XLogP: 12.68
• TPSA: 416.48 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 9
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1740.78
LogP ≤ 5	12.68
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-(2,2-dimethylpropylamino)ethyl]carbamate;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2,2-dimethylpropanal;2,2-dimethylpropan-1-ol;1-(2,2-dimethylpropyl)imidazolidin-2-one;(14S)-8-[3-(2,2-dimethylpropyl)-2-oxoimidazolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?

The IUPAC name of tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-(2,2-dimethylpropylamino)ethyl]carbamate;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2,2-dimethylpropanal;2,2-dimethylpropan-1-ol;1-(2,2-dimethylpropyl)imidazolidin-2-one;(14S)-8-[3-(2,2-dimethylpropyl)-2-oxoimidazolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one (CID 159679240) is tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-(2,2-dimethylpropylamino)ethyl]carbamate;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2,2-dimethylpropanal;2,2-dimethylpropan-1-ol;1-(2,2-dimethylpropyl)imidazolidin-2-one;(14S)-8-[3-(2,2-dimethylpropyl)-2-oxoimidazolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one.

What is the SMILES notation for tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-(2,2-dimethylpropylamino)ethyl]carbamate;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2,2-dimethylpropanal;2,2-dimethylpropan-1-ol;1-(2,2-dimethylpropyl)imidazolidin-2-one;(14S)-8-[3-(2,2-dimethylpropyl)-2-oxoimidazolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?

The canonical SMILES for tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-(2,2-dimethylpropylamino)ethyl]carbamate;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2,2-dimethylpropanal;2,2-dimethylpropan-1-ol;1-(2,2-dimethylpropyl)imidazolidin-2-one;(14S)-8-[3-(2,2-dimethylpropyl)-2-oxoimidazolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one is CC(C)(C)C=O.CC(C)(C)CN1CCN(c2ccc3c(n2)N2C[C@@H](CCCNc4cccc(n4)S(=O)(=O)NC3=O)CC2(C)C)C1=O.CC(C)(C)CN1CCNC1=O.CC(C)(C)CNCCNC(=O)OC(C)(C)C.CC(C)(C)CO.CC(C)(C)OC(=O)NCCN.CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(Cl)nc3N1C2.

What is the InChIKey of tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-(2,2-dimethylpropylamino)ethyl]carbamate;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2,2-dimethylpropanal;2,2-dimethylpropan-1-ol;1-(2,2-dimethylpropyl)imidazolidin-2-one;(14S)-8-[3-(2,2-dimethylpropyl)-2-oxoimidazolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?

The InChIKey is MUZUONSXGSRCQO-FXKHYEJKSA-N. The full InChI is InChI=1S/C28H39N7O4S.C20H24ClN5O3S.C12H26N2O2.C8H16N2O.C7H16N2O2.C5H12O.C5H10O/c1-27(2,3)18-33-14-15-34(26(33)37)22-12-11-20-24(31-22)35-17-19(16-28(35,4)5)8-7-13-29-21-9-6-10-23(30-21)40(38,39)32-25(20)36;1-20(2)11-13-5-4-10-22-16-6-3-7-17(24-16)30(28,29)25-19(27)14-8-9-15(21)23-18(14)26(20)12-13;1-11(2,3)9-13-7-8-14-10(15)16-12(4,5)6;1-8(2,3)6-10-5-4-9-7(10)11;1-7(2,3)11-6(10)9-5-4-8;2*1-5(2,3)4-6/h6,9-12,19H,7-8,13-18H2,1-5H3,(H,29,30)(H,32,36);3,6-9,13H,4-5,10-12H2,1-2H3,(H,22,24)(H,25,27);13H,7-9H2,1-6H3,(H,14,15);4-6H2,1-3H3,(H,9,11);4-5,8H2,1-3H3,(H,9,10);6H,4H2,1-3H3;4H,1-3H3/t19-;13-;;;;;/m00...../s1.

What are the key properties of tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-(2,2-dimethylpropylamino)ethyl]carbamate;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2,2-dimethylpropanal;2,2-dimethylpropan-1-ol;1-(2,2-dimethylpropyl)imidazolidin-2-one;(14S)-8-[3-(2,2-dimethylpropyl)-2-oxoimidazolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?

tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-(2,2-dimethylpropylamino)ethyl]carbamate;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2,2-dimethylpropanal;2,2-dimethylpropan-1-ol;1-(2,2-dimethylpropyl)imidazolidin-2-one;(14S)-8-[3-(2,2-dimethylpropyl)-2-oxoimidazolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one has a molecular weight of 1740.78 g/mol, XLogP of 12.68, 9 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-(2,2-dimethylpropylamino)ethyl]carbamate;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2,2-dimethylpropanal;2,2-dimethylpropan-1-ol;1-(2,2-dimethylpropyl)imidazolidin-2-one;(14S)-8-[3-(2,2-dimethylpropyl)-2-oxoimidazolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one is sourced from PubChem (CID 159679240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).