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N-[(1S,2S)-2-[[2-(dimethylamino)acetyl]amino]cyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

C31H38N6O4S — CID 156600605

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[(1S,2S)-2-[[2-(dimethylamino)acetyl]amino]cyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESCc1cc(Oc2ccccc2)ccc1N1C(=O)NC2=C(C(=O)N[C@H]3CCC[C@@H]3NC(=O)CN(C)C)SC3NCCC1C23
InChIInChI=1S/C31H38N6O4S/c1-18-16-20(41-19-8-5-4-6-9-19)12-13-23(18)37-24-14-15-32-30-26(24)27(35-31(37)40)28(42-30)29(39)34-22-11-7-10-21(22)33-25(38)17-36(2)3/h4-6,8-9,12-13,16,21-22,24,26,30,32H,7,10-11,14-15,17H2,1-3H3,(H,33,38)(H,34,39)(H,35,40)/t21-,22-,24?,26?,30?/m0/s1
InChIKeyNWFOJTIHTBARKW-VSHOTZKDSA-N
MW590.75 g/mol
LogP3.29
Rot. Bonds8

About N-[(1S,2S)-2-[[2-(dimethylamino)acetyl]amino]cyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

N-[(1S,2S)-2-[[2-(dimethylamino)acetyl]amino]cyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 156600605) has the molecular formula C31H38N6O4S and a molecular weight of 590.75 g/mol. Its IUPAC name is N-[(1S,2S)-2-[[2-(dimethylamino)acetyl]amino]cyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-[[2-(dimethylamino)acetyl]amino]cyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
PubChem CID156600605
Molecular FormulaC31H38N6O4S
Molecular Weight590.75 g/mol
Exact Mass590.27
IUPAC NameN-[(1S,2S)-2-[[2-(dimethylamino)acetyl]amino]cyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESCc1cc(Oc2ccccc2)ccc1N1C(=O)NC2=C(C(=O)N[C@H]3CCC[C@@H]3NC(=O)CN(C)C)SC3NCCC1C23
InChIInChI=1S/C31H38N6O4S/c1-18-16-20(41-19-8-5-4-6-9-19)12-13-23(18)37-24-14-15-32-30-26(24)27(35-31(37)40)28(42-30)29(39)34-22-11-7-10-21(22)33-25(38)17-36(2)3/h4-6,8-9,12-13,16,21-22,24,26,30,32H,7,10-11,14-15,17H2,1-3H3,(H,33,38)(H,34,39)(H,35,40)/t21-,22-,24?,26?,30?/m0/s1
InChIKeyNWFOJTIHTBARKW-VSHOTZKDSA-N
XLogP3.29
TPSA115.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.75
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[(1S,2S)-2-[[2-(dimethylamino)acetyl]amino]cyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-[[2-(dimethylamino)acetyl]amino]cyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The IUPAC name of N-[(1S,2S)-2-[[2-(dimethylamino)acetyl]amino]cyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 156600605) is N-[(1S,2S)-2-[[2-(dimethylamino)acetyl]amino]cyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.
What is the SMILES notation for N-[(1S,2S)-2-[[2-(dimethylamino)acetyl]amino]cyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The canonical SMILES for N-[(1S,2S)-2-[[2-(dimethylamino)acetyl]amino]cyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is Cc1cc(Oc2ccccc2)ccc1N1C(=O)NC2=C(C(=O)N[C@H]3CCC[C@@H]3NC(=O)CN(C)C)SC3NCCC1C23.
What is the InChIKey of N-[(1S,2S)-2-[[2-(dimethylamino)acetyl]amino]cyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The InChIKey is NWFOJTIHTBARKW-VSHOTZKDSA-N. The full InChI is InChI=1S/C31H38N6O4S/c1-18-16-20(41-19-8-5-4-6-9-19)12-13-23(18)37-24-14-15-32-30-26(24)27(35-31(37)40)28(42-30)29(39)34-22-11-7-10-21(22)33-25(38)17-36(2)3/h4-6,8-9,12-13,16,21-22,24,26,30,32H,7,10-11,14-15,17H2,1-3H3,(H,33,38)(H,34,39)(H,35,40)/t21-,22-,24?,26?,30?/m0/s1.
What are the key properties of N-[(1S,2S)-2-[[2-(dimethylamino)acetyl]amino]cyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
N-[(1S,2S)-2-[[2-(dimethylamino)acetyl]amino]cyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide has a molecular weight of 590.75 g/mol, XLogP of 3.29, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-[[2-(dimethylamino)acetyl]amino]cyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 156600605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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