(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

C34H45N7O4S — CID 139400109

IUPAC(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
SMILESCC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(N4CCN(CC56CC7CC(CC(C7)C5)C6)C4=O)nc3N1C2
InChIInChI=1S/C34H45N7O4S/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/h3,6-9,22-25H,4-5,10-21H2,1-2H3,(H,35,36)(H,38,42)/t22-,23?,24?,25?,34?/m0/s1
InChIKeyDUYSYMWPVZXVSS-HBOJACMOSA-N
MW647.85 g/mol
LogP4.86
Rot. Bonds3

About (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

(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 (PubChem CID 139400109) has the molecular formula C34H45N7O4S and a molecular weight of 647.85 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139400109
Molecular FormulaC34H45N7O4S
Molecular Weight647.85 g/mol
Exact Mass647.33
IUPAC Name(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
SMILESCC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(N4CCN(CC56CC7CC(CC(C7)C5)C6)C4=O)nc3N1C2
InChIInChI=1S/C34H45N7O4S/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/h3,6-9,22-25H,4-5,10-21H2,1-2H3,(H,35,36)(H,38,42)/t22-,23?,24?,25?,34?/m0/s1
InChIKeyDUYSYMWPVZXVSS-HBOJACMOSA-N
XLogP4.86
TPSA127.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.85
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (CID 139400109) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(N4CCN(CC56CC7CC(CC(C7)C5)C6)C4=O)nc3N1C2.
What is the InChIKey of (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?
The InChIKey is DUYSYMWPVZXVSS-HBOJACMOSA-N. The full InChI is InChI=1S/C34H45N7O4S/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/h3,6-9,22-25H,4-5,10-21H2,1-2H3,(H,35,36)(H,38,42)/t22-,23?,24?,25?,34?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 647.85 g/mol, XLogP of 4.86, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139400109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).