27-cyclohexyl-21-methoxy-15-methyl-9,9-dioxo-10-propan-2-yl-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaene-7,16-dione

C34H42N4O5S — CID 44608777

IUPAC27-cyclohexyl-21-methoxy-15-methyl-9,9-dioxo-10-propan-2-yl-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaene-7,16-dione
SMILESCOc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C(C)C)CCCCN(C)C1=O
InChIInChI=1S/C34H42N4O5S/c1-22(2)38-17-9-8-16-36(3)34(40)26-18-25-19-27(43-4)13-15-28(25)32-31(23-10-6-5-7-11-23)29-14-12-24(20-30(29)37(32)21-26)33(39)35-44(38,41)42/h12-15,18-20,22-23H,5-11,16-17,21H2,1-4H3,(H,35,39)
InChIKeyODGAWHHEVLFTOL-UHFFFAOYSA-N
MW618.80 g/mol
LogP5.70
Rot. Bonds3

About 27-cyclohexyl-21-methoxy-15-methyl-9,9-dioxo-10-propan-2-yl-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaene-7,16-dione

27-cyclohexyl-21-methoxy-15-methyl-9,9-dioxo-10-propan-2-yl-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaene-7,16-dione (PubChem CID 44608777) has the molecular formula C34H42N4O5S and a molecular weight of 618.80 g/mol. Its IUPAC name is 27-cyclohexyl-21-methoxy-15-methyl-9,9-dioxo-10-propan-2-yl-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaene-7,16-dione.

Molecular Properties

Compound Name27-cyclohexyl-21-methoxy-15-methyl-9,9-dioxo-10-propan-2-yl-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaene-7,16-dione
PubChem CID44608777
Molecular FormulaC34H42N4O5S
Molecular Weight618.80 g/mol
Exact Mass618.29
IUPAC Name27-cyclohexyl-21-methoxy-15-methyl-9,9-dioxo-10-propan-2-yl-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaene-7,16-dione
SMILESCOc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C(C)C)CCCCN(C)C1=O
InChIInChI=1S/C34H42N4O5S/c1-22(2)38-17-9-8-16-36(3)34(40)26-18-25-19-27(43-4)13-15-28(25)32-31(23-10-6-5-7-11-23)29-14-12-24(20-30(29)37(32)21-26)33(39)35-44(38,41)42/h12-15,18-20,22-23H,5-11,16-17,21H2,1-4H3,(H,35,39)
InChIKeyODGAWHHEVLFTOL-UHFFFAOYSA-N
XLogP5.70
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.80
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 27-cyclohexyl-21-methoxy-15-methyl-9,9-dioxo-10-propan-2-yl-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaene-7,16-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 27-cyclohexyl-21-methoxy-15-methyl-9,9-dioxo-10-propan-2-yl-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaene-7,16-dione?
The IUPAC name of 27-cyclohexyl-21-methoxy-15-methyl-9,9-dioxo-10-propan-2-yl-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaene-7,16-dione (CID 44608777) is 27-cyclohexyl-21-methoxy-15-methyl-9,9-dioxo-10-propan-2-yl-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaene-7,16-dione.
What is the SMILES notation for 27-cyclohexyl-21-methoxy-15-methyl-9,9-dioxo-10-propan-2-yl-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaene-7,16-dione?
The canonical SMILES for 27-cyclohexyl-21-methoxy-15-methyl-9,9-dioxo-10-propan-2-yl-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaene-7,16-dione is COc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C(C)C)CCCCN(C)C1=O.
What is the InChIKey of 27-cyclohexyl-21-methoxy-15-methyl-9,9-dioxo-10-propan-2-yl-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaene-7,16-dione?
The InChIKey is ODGAWHHEVLFTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O5S/c1-22(2)38-17-9-8-16-36(3)34(40)26-18-25-19-27(43-4)13-15-28(25)32-31(23-10-6-5-7-11-23)29-14-12-24(20-30(29)37(32)21-26)33(39)35-44(38,41)42/h12-15,18-20,22-23H,5-11,16-17,21H2,1-4H3,(H,35,39).
What are the key properties of 27-cyclohexyl-21-methoxy-15-methyl-9,9-dioxo-10-propan-2-yl-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaene-7,16-dione?
27-cyclohexyl-21-methoxy-15-methyl-9,9-dioxo-10-propan-2-yl-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaene-7,16-dione has a molecular weight of 618.80 g/mol, XLogP of 5.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 27-cyclohexyl-21-methoxy-15-methyl-9,9-dioxo-10-propan-2-yl-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaene-7,16-dione is sourced from PubChem (CID 44608777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).