3-[[(2R)-17-ethyl-4-methyl-3,12-dioxo-7-propan-2-ylsulfanyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-2-yl]amino]benzamide

C31H36N4O4S — CID 24871841

IUPAC3-[[(2R)-17-ethyl-4-methyl-3,12-dioxo-7-propan-2-ylsulfanyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-2-yl]amino]benzamide
SMILESCCc1cc2ccc1CCOC(=O)Nc1ccc(SC(C)C)c(c1)CN(C)C(=O)[C@@H]2Nc1cccc(C(N)=O)c1
InChIInChI=1S/C31H36N4O4S/c1-5-20-15-22-10-9-21(20)13-14-39-31(38)34-26-11-12-27(40-19(2)3)24(17-26)18-35(4)30(37)28(22)33-25-8-6-7-23(16-25)29(32)36/h6-12,15-17,19,28,33H,5,13-14,18H2,1-4H3,(H2,32,36)(H,34,38)/t28-/m1/s1
InChIKeyPZGSRGCSNBVVFG-MUUNZHRXSA-N
MW560.72 g/mol
LogP5.76
Rot. Bonds6

About 3-[[(2R)-17-ethyl-4-methyl-3,12-dioxo-7-propan-2-ylsulfanyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-2-yl]amino]benzamide

3-[[(2R)-17-ethyl-4-methyl-3,12-dioxo-7-propan-2-ylsulfanyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-2-yl]amino]benzamide (PubChem CID 24871841) has the molecular formula C31H36N4O4S and a molecular weight of 560.72 g/mol. Its IUPAC name is 3-[[(2R)-17-ethyl-4-methyl-3,12-dioxo-7-propan-2-ylsulfanyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-2-yl]amino]benzamide.

Molecular Properties

Compound Name3-[[(2R)-17-ethyl-4-methyl-3,12-dioxo-7-propan-2-ylsulfanyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-2-yl]amino]benzamide
PubChem CID24871841
Molecular FormulaC31H36N4O4S
Molecular Weight560.72 g/mol
Exact Mass560.25
IUPAC Name3-[[(2R)-17-ethyl-4-methyl-3,12-dioxo-7-propan-2-ylsulfanyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-2-yl]amino]benzamide
SMILESCCc1cc2ccc1CCOC(=O)Nc1ccc(SC(C)C)c(c1)CN(C)C(=O)[C@@H]2Nc1cccc(C(N)=O)c1
InChIInChI=1S/C31H36N4O4S/c1-5-20-15-22-10-9-21(20)13-14-39-31(38)34-26-11-12-27(40-19(2)3)24(17-26)18-35(4)30(37)28(22)33-25-8-6-7-23(16-25)29(32)36/h6-12,15-17,19,28,33H,5,13-14,18H2,1-4H3,(H2,32,36)(H,34,38)/t28-/m1/s1
InChIKeyPZGSRGCSNBVVFG-MUUNZHRXSA-N
XLogP5.76
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.72
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[(2R)-17-ethyl-4-methyl-3,12-dioxo-7-propan-2-ylsulfanyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-2-yl]amino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-17-ethyl-4-methyl-3,12-dioxo-7-propan-2-ylsulfanyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-2-yl]amino]benzamide?
The IUPAC name of 3-[[(2R)-17-ethyl-4-methyl-3,12-dioxo-7-propan-2-ylsulfanyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-2-yl]amino]benzamide (CID 24871841) is 3-[[(2R)-17-ethyl-4-methyl-3,12-dioxo-7-propan-2-ylsulfanyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-2-yl]amino]benzamide.
What is the SMILES notation for 3-[[(2R)-17-ethyl-4-methyl-3,12-dioxo-7-propan-2-ylsulfanyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-2-yl]amino]benzamide?
The canonical SMILES for 3-[[(2R)-17-ethyl-4-methyl-3,12-dioxo-7-propan-2-ylsulfanyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-2-yl]amino]benzamide is CCc1cc2ccc1CCOC(=O)Nc1ccc(SC(C)C)c(c1)CN(C)C(=O)[C@@H]2Nc1cccc(C(N)=O)c1.
What is the InChIKey of 3-[[(2R)-17-ethyl-4-methyl-3,12-dioxo-7-propan-2-ylsulfanyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-2-yl]amino]benzamide?
The InChIKey is PZGSRGCSNBVVFG-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H36N4O4S/c1-5-20-15-22-10-9-21(20)13-14-39-31(38)34-26-11-12-27(40-19(2)3)24(17-26)18-35(4)30(37)28(22)33-25-8-6-7-23(16-25)29(32)36/h6-12,15-17,19,28,33H,5,13-14,18H2,1-4H3,(H2,32,36)(H,34,38)/t28-/m1/s1.
What are the key properties of 3-[[(2R)-17-ethyl-4-methyl-3,12-dioxo-7-propan-2-ylsulfanyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-2-yl]amino]benzamide?
3-[[(2R)-17-ethyl-4-methyl-3,12-dioxo-7-propan-2-ylsulfanyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-2-yl]amino]benzamide has a molecular weight of 560.72 g/mol, XLogP of 5.76, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-17-ethyl-4-methyl-3,12-dioxo-7-propan-2-ylsulfanyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-2-yl]amino]benzamide is sourced from PubChem (CID 24871841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).