4-[3-(4,4-dimethylpentyl)-2-oxoimidazolidin-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one

C28H41N7O4S — CID 139400200

IUPAC4-[3-(4,4-dimethylpentyl)-2-oxoimidazolidin-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one
SMILESCC(C)(C)CCCN1CCN(c2ccc3c(n2)N2CC(CCCn4ccc(n4)S(=O)(=O)NC3=O)CC2(C)C)C1=O
InChIInChI=1S/C28H41N7O4S/c1-27(2,3)12-7-13-32-16-17-34(26(32)37)22-10-9-21-24(29-22)35-19-20(18-28(35,4)5)8-6-14-33-15-11-23(30-33)40(38,39)31-25(21)36/h9-11,15,20H,6-8,12-14,16-19H2,1-5H3,(H,31,36)
InChIKeyNFDCGOKDBYDGDL-UHFFFAOYSA-N
MW571.75 g/mol
LogP3.86
Rot. Bonds4

About 4-[3-(4,4-dimethylpentyl)-2-oxoimidazolidin-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one

4-[3-(4,4-dimethylpentyl)-2-oxoimidazolidin-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one (PubChem CID 139400200) has the molecular formula C28H41N7O4S and a molecular weight of 571.75 g/mol. Its IUPAC name is 4-[3-(4,4-dimethylpentyl)-2-oxoimidazolidin-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one.

Molecular Properties

Compound Name4-[3-(4,4-dimethylpentyl)-2-oxoimidazolidin-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one
PubChem CID139400200
Molecular FormulaC28H41N7O4S
Molecular Weight571.75 g/mol
Exact Mass571.29
IUPAC Name4-[3-(4,4-dimethylpentyl)-2-oxoimidazolidin-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one
SMILESCC(C)(C)CCCN1CCN(c2ccc3c(n2)N2CC(CCCn4ccc(n4)S(=O)(=O)NC3=O)CC2(C)C)C1=O
InChIInChI=1S/C28H41N7O4S/c1-27(2,3)12-7-13-32-16-17-34(26(32)37)22-10-9-21-24(29-22)35-19-20(18-28(35,4)5)8-6-14-33-15-11-23(30-33)40(38,39)31-25(21)36/h9-11,15,20H,6-8,12-14,16-19H2,1-5H3,(H,31,36)
InChIKeyNFDCGOKDBYDGDL-UHFFFAOYSA-N
XLogP3.86
TPSA120.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.75
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[3-(4,4-dimethylpentyl)-2-oxoimidazolidin-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4,4-dimethylpentyl)-2-oxoimidazolidin-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one?
The IUPAC name of 4-[3-(4,4-dimethylpentyl)-2-oxoimidazolidin-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one (CID 139400200) is 4-[3-(4,4-dimethylpentyl)-2-oxoimidazolidin-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one.
What is the SMILES notation for 4-[3-(4,4-dimethylpentyl)-2-oxoimidazolidin-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one?
The canonical SMILES for 4-[3-(4,4-dimethylpentyl)-2-oxoimidazolidin-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one is CC(C)(C)CCCN1CCN(c2ccc3c(n2)N2CC(CCCn4ccc(n4)S(=O)(=O)NC3=O)CC2(C)C)C1=O.
What is the InChIKey of 4-[3-(4,4-dimethylpentyl)-2-oxoimidazolidin-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one?
The InChIKey is NFDCGOKDBYDGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N7O4S/c1-27(2,3)12-7-13-32-16-17-34(26(32)37)22-10-9-21-24(29-22)35-19-20(18-28(35,4)5)8-6-14-33-15-11-23(30-33)40(38,39)31-25(21)36/h9-11,15,20H,6-8,12-14,16-19H2,1-5H3,(H,31,36).
What are the key properties of 4-[3-(4,4-dimethylpentyl)-2-oxoimidazolidin-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one?
4-[3-(4,4-dimethylpentyl)-2-oxoimidazolidin-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one has a molecular weight of 571.75 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4,4-dimethylpentyl)-2-oxoimidazolidin-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one is sourced from PubChem (CID 139400200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).