1-adamantylmethanamine;1-(1-adamantylmethyl)imidazolidin-2-one;(14S)-8-[3-(1-adamantylmethyl)-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-(1-adamantylmethylamino)ethyl]carbamate;tert-butyl N-(2-oxoethyl)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

C104H155ClN18O13S2 — CID 157432031

About 1-adamantylmethanamine;1-(1-adamantylmethyl)imidazolidin-2-one;(14S)-8-[3-(1-adamantylmethyl)-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-(1-adamantylmethylamino)ethyl]carbamate;tert-butyl N-(2-oxoethyl)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

1-adamantylmethanamine;1-(1-adamantylmethyl)imidazolidin-2-one;(14S)-8-[3-(1-adamantylmethyl)-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-(1-adamantylmethylamino)ethyl]carbamate;tert-butyl N-(2-oxoethyl)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 (PubChem CID 157432031) has the molecular formula C104H155ClN18O13S2 and a molecular weight of 1965.08 g/mol. Its IUPAC name is 1-adamantylmethanamine;1-(1-adamantylmethyl)imidazolidin-2-one;(14S)-8-[3-(1-adamantylmethyl)-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-(1-adamantylmethylamino)ethyl]carbamate;tert-butyl N-(2-oxoethyl)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.

Molecular Properties

• Compound Name: 1-adamantylmethanamine;1-(1-adamantylmethyl)imidazolidin-2-one;(14S)-8-[3-(1-adamantylmethyl)-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-(1-adamantylmethylamino)ethyl]carbamate;tert-butyl N-(2-oxoethyl)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
• PubChem CID: 157432031
• Molecular Formula: C104H155ClN18O13S2
• Molecular Weight: 1965.08 g/mol
• Exact Mass: 1963.12
• IUPAC Name: 1-adamantylmethanamine;1-(1-adamantylmethyl)imidazolidin-2-one;(14S)-8-[3-(1-adamantylmethyl)-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-(1-adamantylmethylamino)ethyl]carbamate;tert-butyl N-(2-oxoethyl)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
• SMILES: CC(C)(C)OC(=O)NCC=O.CC(C)(C)OC(=O)NCCNCC12CC3CC(CC(C3)C1)C2.CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(Cl)nc3N1C2.CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(N4CCN(CC56CC7CC(CC(C7)C5)C6)C4=O)nc3N1C2.NCC12CC3CC(CC(C3)C1)C2.O=C1NCCN1CC12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C34H45N7O4S.C20H24ClN5O3S.C18H32N2O2.C14H22N2O.C11H19N.C7H13NO3/c1-33(2)16-22-5-4-10-35-27-6-3-7-29(36-27)46(44,45)38-31(42)26-8-9-28(37-30(26)41(33)20-22)40-12-11-39(32(40)43)21-34-17-23-13-24(18-34)15-25(14-23)19-34;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;1-17(2,3)22-16(21)20-5-4-19-12-18-9-13-6-14(10-18)8-15(7-13)11-18;17-13-15-1-2-16(13)9-14-6-10-3-11(7-14)5-12(4-10)8-14;12-7-11-4-8-1-9(5-11)3-10(2-8)6-11;1-7(2,3)11-6(10)8-4-5-9/h3,6-9,22-25H,4-5,10-21H2,1-2H3,(H,35,36)(H,38,42);3,6-9,13H,4-5,10-12H2,1-2H3,(H,22,24)(H,25,27);13-15,19H,4-12H2,1-3H3,(H,20,21);10-12H,1-9H2,(H,15,17);8-10H,1-7,12H2;5H,4H2,1-3H3,(H,8,10)/t22-,23?,24?,25?,34?;13-;;;;/m00..../s1
• InChIKey: BQQPTYIKIHWQGV-YKQMZZLGSA-N
• XLogP: 16.34
• TPSA: 396.25 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 23
• Rotatable Bonds: 13
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1965.08
LogP ≤ 5	16.34
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	23

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 1-adamantylmethanamine;1-(1-adamantylmethyl)imidazolidin-2-one;(14S)-8-[3-(1-adamantylmethyl)-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-(1-adamantylmethylamino)ethyl]carbamate;tert-butyl N-(2-oxoethyl)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?

The IUPAC name of 1-adamantylmethanamine;1-(1-adamantylmethyl)imidazolidin-2-one;(14S)-8-[3-(1-adamantylmethyl)-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-(1-adamantylmethylamino)ethyl]carbamate;tert-butyl N-(2-oxoethyl)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 (CID 157432031) is 1-adamantylmethanamine;1-(1-adamantylmethyl)imidazolidin-2-one;(14S)-8-[3-(1-adamantylmethyl)-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-(1-adamantylmethylamino)ethyl]carbamate;tert-butyl N-(2-oxoethyl)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.

What is the SMILES notation for 1-adamantylmethanamine;1-(1-adamantylmethyl)imidazolidin-2-one;(14S)-8-[3-(1-adamantylmethyl)-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-(1-adamantylmethylamino)ethyl]carbamate;tert-butyl N-(2-oxoethyl)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?

The canonical SMILES for 1-adamantylmethanamine;1-(1-adamantylmethyl)imidazolidin-2-one;(14S)-8-[3-(1-adamantylmethyl)-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-(1-adamantylmethylamino)ethyl]carbamate;tert-butyl N-(2-oxoethyl)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 is CC(C)(C)OC(=O)NCC=O.CC(C)(C)OC(=O)NCCNCC12CC3CC(CC(C3)C1)C2.CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(Cl)nc3N1C2.CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(N4CCN(CC56CC7CC(CC(C7)C5)C6)C4=O)nc3N1C2.NCC12CC3CC(CC(C3)C1)C2.O=C1NCCN1CC12CC3CC(CC(C3)C1)C2.

What is the InChIKey of 1-adamantylmethanamine;1-(1-adamantylmethyl)imidazolidin-2-one;(14S)-8-[3-(1-adamantylmethyl)-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-(1-adamantylmethylamino)ethyl]carbamate;tert-butyl N-(2-oxoethyl)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?

The InChIKey is BQQPTYIKIHWQGV-YKQMZZLGSA-N. The full InChI is InChI=1S/C34H45N7O4S.C20H24ClN5O3S.C18H32N2O2.C14H22N2O.C11H19N.C7H13NO3/c1-33(2)16-22-5-4-10-35-27-6-3-7-29(36-27)46(44,45)38-31(42)26-8-9-28(37-30(26)41(33)20-22)40-12-11-39(32(40)43)21-34-17-23-13-24(18-34)15-25(14-23)19-34;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;1-17(2,3)22-16(21)20-5-4-19-12-18-9-13-6-14(10-18)8-15(7-13)11-18;17-13-15-1-2-16(13)9-14-6-10-3-11(7-14)5-12(4-10)8-14;12-7-11-4-8-1-9(5-11)3-10(2-8)6-11;1-7(2,3)11-6(10)8-4-5-9/h3,6-9,22-25H,4-5,10-21H2,1-2H3,(H,35,36)(H,38,42);3,6-9,13H,4-5,10-12H2,1-2H3,(H,22,24)(H,25,27);13-15,19H,4-12H2,1-3H3,(H,20,21);10-12H,1-9H2,(H,15,17);8-10H,1-7,12H2;5H,4H2,1-3H3,(H,8,10)/t22-,23?,24?,25?,34?;13-;;;;/m00..../s1.

What are the key properties of 1-adamantylmethanamine;1-(1-adamantylmethyl)imidazolidin-2-one;(14S)-8-[3-(1-adamantylmethyl)-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-(1-adamantylmethylamino)ethyl]carbamate;tert-butyl N-(2-oxoethyl)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?

1-adamantylmethanamine;1-(1-adamantylmethyl)imidazolidin-2-one;(14S)-8-[3-(1-adamantylmethyl)-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-(1-adamantylmethylamino)ethyl]carbamate;tert-butyl N-(2-oxoethyl)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 has a molecular weight of 1965.08 g/mol, XLogP of 16.34, 13 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-adamantylmethanamine;1-(1-adamantylmethyl)imidazolidin-2-one;(14S)-8-[3-(1-adamantylmethyl)-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-(1-adamantylmethylamino)ethyl]carbamate;tert-butyl N-(2-oxoethyl)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 is sourced from PubChem (CID 157432031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).