(2R)-2-hydroxy-3-[(3R)-12-[4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanamide

C25H35N5O4S — CID 86344886

About (2R)-2-hydroxy-3-[(3R)-12-[4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanamide

(2R)-2-hydroxy-3-[(3R)-12-[4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanamide (PubChem CID 86344886) has the molecular formula C25H35N5O4S and a molecular weight of 501.65 g/mol. Its IUPAC name is (2R)-2-hydroxy-3-[(3R)-12-[4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-hydroxy-3-[(3R)-12-[4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanamide
• PubChem CID: 86344886
• Molecular Formula: C25H35N5O4S
• Molecular Weight: 501.65 g/mol
• Exact Mass: 501.24
• IUPAC Name: (2R)-2-hydroxy-3-[(3R)-12-[4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanamide
• SMILES: CN(CC(=O)N1CCCC1)C1CCC(Oc2ncnc3sc4c(c23)[C@@H](C[C@@H](O)C(N)=O)CC4)CC1
• InChI: InChI=1S/C25H35N5O4S/c1-29(13-20(32)30-10-2-3-11-30)16-5-7-17(8-6-16)34-24-22-21-15(12-18(31)23(26)33)4-9-19(21)35-25(22)28-14-27-24/h14-18,31H,2-13H2,1H3,(H2,26,33)/t15-,16?,17?,18-/m1/s1
• InChIKey: VWROKSDEDUJCSP-AQEOSJORSA-N
• XLogP: 2.20
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.65
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-3-[(3R)-12-[4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanamide?

The IUPAC name of (2R)-2-hydroxy-3-[(3R)-12-[4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanamide (CID 86344886) is (2R)-2-hydroxy-3-[(3R)-12-[4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanamide.

What is the SMILES notation for (2R)-2-hydroxy-3-[(3R)-12-[4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanamide?

The canonical SMILES for (2R)-2-hydroxy-3-[(3R)-12-[4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanamide is CN(CC(=O)N1CCCC1)C1CCC(Oc2ncnc3sc4c(c23)[C@@H](C[C@@H](O)C(N)=O)CC4)CC1.

What is the InChIKey of (2R)-2-hydroxy-3-[(3R)-12-[4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanamide?

The InChIKey is VWROKSDEDUJCSP-AQEOSJORSA-N. The full InChI is InChI=1S/C25H35N5O4S/c1-29(13-20(32)30-10-2-3-11-30)16-5-7-17(8-6-16)34-24-22-21-15(12-18(31)23(26)33)4-9-19(21)35-25(22)28-14-27-24/h14-18,31H,2-13H2,1H3,(H2,26,33)/t15-,16?,17?,18-/m1/s1.

What are the key properties of (2R)-2-hydroxy-3-[(3R)-12-[4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanamide?

(2R)-2-hydroxy-3-[(3R)-12-[4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanamide has a molecular weight of 501.65 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-hydroxy-3-[(3R)-12-[4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanamide is sourced from PubChem (CID 86344886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).