CID 134877756

C33H38ClF6N2O5PRu — CID 134877756

IUPAC—
SMILESCOC(=O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)[C@@H](NC(=O)CCc1ccc(Cl)cc1)C1CCCCC1.F[P-](F)(F)(F)(F)F.[CH]1C=CC=C1.[Ru+]
InChIInChI=1S/C28H33ClN2O5.C5H5.F6P.Ru/c1-36-28(35)24-16-20-10-13-23(32)15-21(20)17-31(24)27(34)26(19-5-3-2-4-6-19)30-25(33)14-9-18-7-11-22(29)12-8-18;1-2-4-5-3-1;1-7(2,3,4,5)6;/h7-8,10-13,15,19,24,26,32H,2-6,9,14,16-17H2,1H3,(H,30,33);1-5H;;/q;;-1;+1/t24-,26-;;;/m0.../s1
InChIKeyVEZRXDIHTCBBCY-OECLCLRMSA-N
MW824.16 g/mol
LogP8.87
Rot. Bonds7

About CID 134877756

CID 134877756 (PubChem CID 134877756) has the molecular formula C33H38ClF6N2O5PRu and a molecular weight of 824.16 g/mol.

Molecular Properties

Compound NameCID 134877756
PubChem CID134877756
Molecular FormulaC33H38ClF6N2O5PRu
Molecular Weight824.16 g/mol
Exact Mass824.12
IUPAC Name—
SMILESCOC(=O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)[C@@H](NC(=O)CCc1ccc(Cl)cc1)C1CCCCC1.F[P-](F)(F)(F)(F)F.[CH]1C=CC=C1.[Ru+]
InChIInChI=1S/C28H33ClN2O5.C5H5.F6P.Ru/c1-36-28(35)24-16-20-10-13-23(32)15-21(20)17-31(24)27(34)26(19-5-3-2-4-6-19)30-25(33)14-9-18-7-11-22(29)12-8-18;1-2-4-5-3-1;1-7(2,3,4,5)6;/h7-8,10-13,15,19,24,26,32H,2-6,9,14,16-17H2,1H3,(H,30,33);1-5H;;/q;;-1;+1/t24-,26-;;;/m0.../s1
InChIKeyVEZRXDIHTCBBCY-OECLCLRMSA-N
XLogP8.87
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.16
LogP ≤ 58.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

CID 134877755
CID 134877755
methyl (3S)-2-[(2S)-2-[5-(4-chlorophenyl)pentanoylamino]-2-cyclohexylacetyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 12070842
methyl (3S)-2-[(2S)-2-cyclohexyl-2-(7-hydroxyheptanoylamino)acetyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 11612584
2-O-benzyl 3-O-methyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15487827
2-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-7-phenylmethoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 155584690
methyl (2S)-1-[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
CID 154984761
methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]-4-(4-hydroxy-2-methylbutan-2-yl)oxypyrrolidine-2-carboxylate
CID 11123995
tert-butyl N-[(1R)-2-[3-(4-chlorophenyl)propylamino]-1-cyclohexyl-2-oxoethyl]carbamate
CID 176577409
dimethyl (3S)-7-bromo-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 130405907
2-O-tert-butyl 3-O-ethyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 18394395
N-[1-cyclohexyl-2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-(3,4-dihydroxyphenyl)propanamide
CID 131968881
methyl (2R)-1-[(1S)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]pyrrolidine-2-carboxylate
CID 93011501

Frequently Asked Questions

What is the IUPAC name of CID 134877756?
The IUPAC name of CID 134877756 (CID 134877756) is not available.
What is the SMILES notation for CID 134877756?
The canonical SMILES for CID 134877756 is COC(=O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)[C@@H](NC(=O)CCc1ccc(Cl)cc1)C1CCCCC1.F[P-](F)(F)(F)(F)F.[CH]1C=CC=C1.[Ru+].
What is the InChIKey of CID 134877756?
The InChIKey is VEZRXDIHTCBBCY-OECLCLRMSA-N. The full InChI is InChI=1S/C28H33ClN2O5.C5H5.F6P.Ru/c1-36-28(35)24-16-20-10-13-23(32)15-21(20)17-31(24)27(34)26(19-5-3-2-4-6-19)30-25(33)14-9-18-7-11-22(29)12-8-18;1-2-4-5-3-1;1-7(2,3,4,5)6;/h7-8,10-13,15,19,24,26,32H,2-6,9,14,16-17H2,1H3,(H,30,33);1-5H;;/q;;-1;+1/t24-,26-;;;/m0.../s1.
What are the key properties of CID 134877756?
CID 134877756 has a molecular weight of 824.16 g/mol, XLogP of 8.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134877756 is sourced from PubChem (CID 134877756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).