2-[(3R)-12-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid

C22H30N4O4S — CID 121464563

IUPAC2-[(3R)-12-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)NC1CCC(Nc2ncnc3sc4c(c23)[C@@H](CC(=O)O)CC4)CC1
InChIInChI=1S/C22H30N4O4S/c1-22(2,3)30-21(29)26-14-7-5-13(6-8-14)25-19-18-17-12(10-16(27)28)4-9-15(17)31-20(18)24-11-23-19/h11-14H,4-10H2,1-3H3,(H,26,29)(H,27,28)(H,23,24,25)/t12-,13?,14?/m1/s1
InChIKeyGBHKHDAVGAOKPK-IYXRBSQSSA-N
MW446.57 g/mol
LogP4.44
Rot. Bonds5

About 2-[(3R)-12-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid

2-[(3R)-12-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid (PubChem CID 121464563) has the molecular formula C22H30N4O4S and a molecular weight of 446.57 g/mol. Its IUPAC name is 2-[(3R)-12-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-12-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid
PubChem CID121464563
Molecular FormulaC22H30N4O4S
Molecular Weight446.57 g/mol
Exact Mass446.20
IUPAC Name2-[(3R)-12-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)NC1CCC(Nc2ncnc3sc4c(c23)[C@@H](CC(=O)O)CC4)CC1
InChIInChI=1S/C22H30N4O4S/c1-22(2,3)30-21(29)26-14-7-5-13(6-8-14)25-19-18-17-12(10-16(27)28)4-9-15(17)31-20(18)24-11-23-19/h11-14H,4-10H2,1-3H3,(H,26,29)(H,27,28)(H,23,24,25)/t12-,13?,14?/m1/s1
InChIKeyGBHKHDAVGAOKPK-IYXRBSQSSA-N
XLogP4.44
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(3R)-12-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-12-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid?
The IUPAC name of 2-[(3R)-12-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid (CID 121464563) is 2-[(3R)-12-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-12-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-12-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid is CC(C)(C)OC(=O)NC1CCC(Nc2ncnc3sc4c(c23)[C@@H](CC(=O)O)CC4)CC1.
What is the InChIKey of 2-[(3R)-12-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid?
The InChIKey is GBHKHDAVGAOKPK-IYXRBSQSSA-N. The full InChI is InChI=1S/C22H30N4O4S/c1-22(2,3)30-21(29)26-14-7-5-13(6-8-14)25-19-18-17-12(10-16(27)28)4-9-15(17)31-20(18)24-11-23-19/h11-14H,4-10H2,1-3H3,(H,26,29)(H,27,28)(H,23,24,25)/t12-,13?,14?/m1/s1.
What are the key properties of 2-[(3R)-12-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid?
2-[(3R)-12-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid has a molecular weight of 446.57 g/mol, XLogP of 4.44, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-12-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid is sourced from PubChem (CID 121464563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).