(18R)-4-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-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

C28H40N6O4S — CID 139400197

IUPAC(18R)-4-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-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)CCC1CCN(c2ccc3c(n2)N2C[C@H](CCCn4ccc(n4)S(=O)(=O)NC3=O)CC2(C)C)C1=O
InChIInChI=1S/C28H40N6O4S/c1-27(2,3)13-10-20-11-16-33(26(20)36)22-9-8-21-24(29-22)34-18-19(17-28(34,4)5)7-6-14-32-15-12-23(30-32)39(37,38)31-25(21)35/h8-9,12,15,19-20H,6-7,10-11,13-14,16-18H2,1-5H3,(H,31,35)/t19-,20?/m1/s1
InChIKeyZPDCOMUEAHPALV-FIWHBWSRSA-N
MW556.73 g/mol
LogP3.97
Rot. Bonds3

About (18R)-4-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-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

(18R)-4-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-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 139400197) has the molecular formula C28H40N6O4S and a molecular weight of 556.73 g/mol. Its IUPAC name is (18R)-4-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-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 Name(18R)-4-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-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 CID139400197
Molecular FormulaC28H40N6O4S
Molecular Weight556.73 g/mol
Exact Mass556.28
IUPAC Name(18R)-4-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-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)CCC1CCN(c2ccc3c(n2)N2C[C@H](CCCn4ccc(n4)S(=O)(=O)NC3=O)CC2(C)C)C1=O
InChIInChI=1S/C28H40N6O4S/c1-27(2,3)13-10-20-11-16-33(26(20)36)22-9-8-21-24(29-22)34-18-19(17-28(34,4)5)7-6-14-32-15-12-23(30-32)39(37,38)31-25(21)35/h8-9,12,15,19-20H,6-7,10-11,13-14,16-18H2,1-5H3,(H,31,35)/t19-,20?/m1/s1
InChIKeyZPDCOMUEAHPALV-FIWHBWSRSA-N
XLogP3.97
TPSA117.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.73
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (18R)-4-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-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 (18R)-4-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-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 (18R)-4-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-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 139400197) is (18R)-4-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-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 (18R)-4-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-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 (18R)-4-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-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)CCC1CCN(c2ccc3c(n2)N2C[C@H](CCCn4ccc(n4)S(=O)(=O)NC3=O)CC2(C)C)C1=O.
What is the InChIKey of (18R)-4-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-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 ZPDCOMUEAHPALV-FIWHBWSRSA-N. The full InChI is InChI=1S/C28H40N6O4S/c1-27(2,3)13-10-20-11-16-33(26(20)36)22-9-8-21-24(29-22)34-18-19(17-28(34,4)5)7-6-14-32-15-12-23(30-32)39(37,38)31-25(21)35/h8-9,12,15,19-20H,6-7,10-11,13-14,16-18H2,1-5H3,(H,31,35)/t19-,20?/m1/s1.
What are the key properties of (18R)-4-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-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?
(18R)-4-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-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 556.73 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (18R)-4-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-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 139400197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).