methyl (2S)-2-[4-[3,4-bis(trifluoromethyl)phenyl]-3-methyl-7-oxo-1,4-diazepan-1-yl]-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentanoate

C27H33F6N3O5 — CID 58232105

IUPACmethyl (2S)-2-[4-[3,4-bis(trifluoromethyl)phenyl]-3-methyl-7-oxo-1,4-diazepan-1-yl]-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentanoate
SMILESCOC(=O)[C@H](CCC(=O)N1CCC2(CC2)[C@H](O)C1)N1CC(C)N(c2ccc(C(F)(F)F)c(C(F)(F)F)c2)CCC1=O
InChIInChI=1S/C27H33F6N3O5/c1-16-14-36(20(24(40)41-2)5-6-22(38)34-12-10-25(8-9-25)21(37)15-34)23(39)7-11-35(16)17-3-4-18(26(28,29)30)19(13-17)27(31,32)33/h3-4,13,16,20-21,37H,5-12,14-15H2,1-2H3/t16?,20-,21+/m0/s1
InChIKeyIPCYRCRZRVJKDO-KCECWRNFSA-N
MW593.57 g/mol
LogP3.85
Rot. Bonds6

About methyl (2S)-2-[4-[3,4-bis(trifluoromethyl)phenyl]-3-methyl-7-oxo-1,4-diazepan-1-yl]-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentanoate

methyl (2S)-2-[4-[3,4-bis(trifluoromethyl)phenyl]-3-methyl-7-oxo-1,4-diazepan-1-yl]-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentanoate (PubChem CID 58232105) has the molecular formula C27H33F6N3O5 and a molecular weight of 593.57 g/mol. Its IUPAC name is methyl (2S)-2-[4-[3,4-bis(trifluoromethyl)phenyl]-3-methyl-7-oxo-1,4-diazepan-1-yl]-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[4-[3,4-bis(trifluoromethyl)phenyl]-3-methyl-7-oxo-1,4-diazepan-1-yl]-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentanoate
PubChem CID58232105
Molecular FormulaC27H33F6N3O5
Molecular Weight593.57 g/mol
Exact Mass593.23
IUPAC Namemethyl (2S)-2-[4-[3,4-bis(trifluoromethyl)phenyl]-3-methyl-7-oxo-1,4-diazepan-1-yl]-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentanoate
SMILESCOC(=O)[C@H](CCC(=O)N1CCC2(CC2)[C@H](O)C1)N1CC(C)N(c2ccc(C(F)(F)F)c(C(F)(F)F)c2)CCC1=O
InChIInChI=1S/C27H33F6N3O5/c1-16-14-36(20(24(40)41-2)5-6-22(38)34-12-10-25(8-9-25)21(37)15-34)23(39)7-11-35(16)17-3-4-18(26(28,29)30)19(13-17)27(31,32)33/h3-4,13,16,20-21,37H,5-12,14-15H2,1-2H3/t16?,20-,21+/m0/s1
InChIKeyIPCYRCRZRVJKDO-KCECWRNFSA-N
XLogP3.85
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.57
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[4-[3,4-bis(trifluoromethyl)phenyl]-3-methyl-7-oxo-1,4-diazepan-1-yl]-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-[3,4-bis(trifluoromethyl)phenyl]-3-methyl-7-oxo-1,4-diazepan-1-yl]-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentanoate?
The IUPAC name of methyl (2S)-2-[4-[3,4-bis(trifluoromethyl)phenyl]-3-methyl-7-oxo-1,4-diazepan-1-yl]-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentanoate (CID 58232105) is methyl (2S)-2-[4-[3,4-bis(trifluoromethyl)phenyl]-3-methyl-7-oxo-1,4-diazepan-1-yl]-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentanoate.
What is the SMILES notation for methyl (2S)-2-[4-[3,4-bis(trifluoromethyl)phenyl]-3-methyl-7-oxo-1,4-diazepan-1-yl]-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentanoate?
The canonical SMILES for methyl (2S)-2-[4-[3,4-bis(trifluoromethyl)phenyl]-3-methyl-7-oxo-1,4-diazepan-1-yl]-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentanoate is COC(=O)[C@H](CCC(=O)N1CCC2(CC2)[C@H](O)C1)N1CC(C)N(c2ccc(C(F)(F)F)c(C(F)(F)F)c2)CCC1=O.
What is the InChIKey of methyl (2S)-2-[4-[3,4-bis(trifluoromethyl)phenyl]-3-methyl-7-oxo-1,4-diazepan-1-yl]-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentanoate?
The InChIKey is IPCYRCRZRVJKDO-KCECWRNFSA-N. The full InChI is InChI=1S/C27H33F6N3O5/c1-16-14-36(20(24(40)41-2)5-6-22(38)34-12-10-25(8-9-25)21(37)15-34)23(39)7-11-35(16)17-3-4-18(26(28,29)30)19(13-17)27(31,32)33/h3-4,13,16,20-21,37H,5-12,14-15H2,1-2H3/t16?,20-,21+/m0/s1.
What are the key properties of methyl (2S)-2-[4-[3,4-bis(trifluoromethyl)phenyl]-3-methyl-7-oxo-1,4-diazepan-1-yl]-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentanoate?
methyl (2S)-2-[4-[3,4-bis(trifluoromethyl)phenyl]-3-methyl-7-oxo-1,4-diazepan-1-yl]-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentanoate has a molecular weight of 593.57 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[4-[3,4-bis(trifluoromethyl)phenyl]-3-methyl-7-oxo-1,4-diazepan-1-yl]-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentanoate is sourced from PubChem (CID 58232105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).