4-[3-(3,3-dimethylbutyl)-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

C27H39N7O4S — CID 139400073

IUPAC4-[3-(3,3-dimethylbutyl)-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)CCN1CCN(c2ccc3c(n2)N2CC(CCCn4ccc(n4)S(=O)(=O)NC3=O)CC2(C)C)C1=O
InChIInChI=1S/C27H39N7O4S/c1-26(2,3)11-14-31-15-16-33(25(31)36)21-9-8-20-23(28-21)34-18-19(17-27(34,4)5)7-6-12-32-13-10-22(29-32)39(37,38)30-24(20)35/h8-10,13,19H,6-7,11-12,14-18H2,1-5H3,(H,30,35)
InChIKeySGZMSNKHNUWSKG-UHFFFAOYSA-N
MW557.72 g/mol
LogP3.47
Rot. Bonds3

About 4-[3-(3,3-dimethylbutyl)-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-(3,3-dimethylbutyl)-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 139400073) has the molecular formula C27H39N7O4S and a molecular weight of 557.72 g/mol. Its IUPAC name is 4-[3-(3,3-dimethylbutyl)-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-(3,3-dimethylbutyl)-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 CID139400073
Molecular FormulaC27H39N7O4S
Molecular Weight557.72 g/mol
Exact Mass557.28
IUPAC Name4-[3-(3,3-dimethylbutyl)-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)CCN1CCN(c2ccc3c(n2)N2CC(CCCn4ccc(n4)S(=O)(=O)NC3=O)CC2(C)C)C1=O
InChIInChI=1S/C27H39N7O4S/c1-26(2,3)11-14-31-15-16-33(25(31)36)21-9-8-20-23(28-21)34-18-19(17-27(34,4)5)7-6-12-32-13-10-22(29-32)39(37,38)30-24(20)35/h8-10,13,19H,6-7,11-12,14-18H2,1-5H3,(H,30,35)
InChIKeySGZMSNKHNUWSKG-UHFFFAOYSA-N
XLogP3.47
TPSA120.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.72
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[3-(3,3-dimethylbutyl)-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-(3,3-dimethylbutyl)-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-(3,3-dimethylbutyl)-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 139400073) is 4-[3-(3,3-dimethylbutyl)-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-(3,3-dimethylbutyl)-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-(3,3-dimethylbutyl)-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)CCN1CCN(c2ccc3c(n2)N2CC(CCCn4ccc(n4)S(=O)(=O)NC3=O)CC2(C)C)C1=O.
What is the InChIKey of 4-[3-(3,3-dimethylbutyl)-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 SGZMSNKHNUWSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N7O4S/c1-26(2,3)11-14-31-15-16-33(25(31)36)21-9-8-20-23(28-21)34-18-19(17-27(34,4)5)7-6-12-32-13-10-22(29-32)39(37,38)30-24(20)35/h8-10,13,19H,6-7,11-12,14-18H2,1-5H3,(H,30,35).
What are the key properties of 4-[3-(3,3-dimethylbutyl)-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-(3,3-dimethylbutyl)-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 557.72 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,3-dimethylbutyl)-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 139400073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).