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

C28H33F6N3O6 — CID 58232071

IUPACmethyl (2S)-2-[(3S)-4-[2-[3,4-bis(trifluoromethyl)phenyl]acetyl]-3-methyl-2-oxopiperazin-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)N1CCN(C(=O)Cc2ccc(C(F)(F)F)c(C(F)(F)F)c2)[C@@H](C)C1=O
InChIInChI=1S/C28H33F6N3O6/c1-16-24(41)37(20(25(42)43-2)5-6-22(39)35-10-9-26(7-8-26)21(38)15-35)12-11-36(16)23(40)14-17-3-4-18(27(29,30)31)19(13-17)28(32,33)34/h3-4,13,16,20-21,38H,5-12,14-15H2,1-2H3/t16-,20-,21+/m0/s1
InChIKeyOXBLGAJQJMZCPA-ORYQWCPZSA-N
MW621.58 g/mol
LogP3.02
Rot. Bonds7

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

methyl (2S)-2-[(3S)-4-[2-[3,4-bis(trifluoromethyl)phenyl]acetyl]-3-methyl-2-oxopiperazin-1-yl]-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentanoate (PubChem CID 58232071) has the molecular formula C28H33F6N3O6 and a molecular weight of 621.58 g/mol. Its IUPAC name is methyl (2S)-2-[(3S)-4-[2-[3,4-bis(trifluoromethyl)phenyl]acetyl]-3-methyl-2-oxopiperazin-1-yl]-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3S)-4-[2-[3,4-bis(trifluoromethyl)phenyl]acetyl]-3-methyl-2-oxopiperazin-1-yl]-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentanoate
PubChem CID58232071
Molecular FormulaC28H33F6N3O6
Molecular Weight621.58 g/mol
Exact Mass621.23
IUPAC Namemethyl (2S)-2-[(3S)-4-[2-[3,4-bis(trifluoromethyl)phenyl]acetyl]-3-methyl-2-oxopiperazin-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)N1CCN(C(=O)Cc2ccc(C(F)(F)F)c(C(F)(F)F)c2)[C@@H](C)C1=O
InChIInChI=1S/C28H33F6N3O6/c1-16-24(41)37(20(25(42)43-2)5-6-22(39)35-10-9-26(7-8-26)21(38)15-35)12-11-36(16)23(40)14-17-3-4-18(27(29,30)31)19(13-17)28(32,33)34/h3-4,13,16,20-21,38H,5-12,14-15H2,1-2H3/t16-,20-,21+/m0/s1
InChIKeyOXBLGAJQJMZCPA-ORYQWCPZSA-N
XLogP3.02
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.58
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[(3S)-4-[2-[3,4-bis(trifluoromethyl)phenyl]acetyl]-3-methyl-2-oxopiperazin-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-[(3S)-4-[2-[3,4-bis(trifluoromethyl)phenyl]acetyl]-3-methyl-2-oxopiperazin-1-yl]-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentanoate?
The IUPAC name of methyl (2S)-2-[(3S)-4-[2-[3,4-bis(trifluoromethyl)phenyl]acetyl]-3-methyl-2-oxopiperazin-1-yl]-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentanoate (CID 58232071) is methyl (2S)-2-[(3S)-4-[2-[3,4-bis(trifluoromethyl)phenyl]acetyl]-3-methyl-2-oxopiperazin-1-yl]-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentanoate.
What is the SMILES notation for methyl (2S)-2-[(3S)-4-[2-[3,4-bis(trifluoromethyl)phenyl]acetyl]-3-methyl-2-oxopiperazin-1-yl]-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentanoate?
The canonical SMILES for methyl (2S)-2-[(3S)-4-[2-[3,4-bis(trifluoromethyl)phenyl]acetyl]-3-methyl-2-oxopiperazin-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)N1CCN(C(=O)Cc2ccc(C(F)(F)F)c(C(F)(F)F)c2)[C@@H](C)C1=O.
What is the InChIKey of methyl (2S)-2-[(3S)-4-[2-[3,4-bis(trifluoromethyl)phenyl]acetyl]-3-methyl-2-oxopiperazin-1-yl]-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentanoate?
The InChIKey is OXBLGAJQJMZCPA-ORYQWCPZSA-N. The full InChI is InChI=1S/C28H33F6N3O6/c1-16-24(41)37(20(25(42)43-2)5-6-22(39)35-10-9-26(7-8-26)21(38)15-35)12-11-36(16)23(40)14-17-3-4-18(27(29,30)31)19(13-17)28(32,33)34/h3-4,13,16,20-21,38H,5-12,14-15H2,1-2H3/t16-,20-,21+/m0/s1.
What are the key properties of methyl (2S)-2-[(3S)-4-[2-[3,4-bis(trifluoromethyl)phenyl]acetyl]-3-methyl-2-oxopiperazin-1-yl]-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentanoate?
methyl (2S)-2-[(3S)-4-[2-[3,4-bis(trifluoromethyl)phenyl]acetyl]-3-methyl-2-oxopiperazin-1-yl]-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentanoate has a molecular weight of 621.58 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3S)-4-[2-[3,4-bis(trifluoromethyl)phenyl]acetyl]-3-methyl-2-oxopiperazin-1-yl]-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentanoate is sourced from PubChem (CID 58232071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).