CID 134877755

C35H42ClF6N2O5PRu — CID 134877755

IUPAC—
SMILESCOC(=O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)[C@@H](NC(=O)CCCCc1ccc(Cl)cc1)C1CCCCC1.F[P-](F)(F)(F)(F)F.[CH]1C=CC=C1.[Ru+]
InChIInChI=1S/C30H37ClN2O5.C5H5.F6P.Ru/c1-38-30(37)26-18-22-13-16-25(34)17-23(22)19-33(26)29(36)28(21-8-3-2-4-9-21)32-27(35)10-6-5-7-20-11-14-24(31)15-12-20;1-2-4-5-3-1;1-7(2,3,4,5)6;/h11-17,21,26,28,34H,2-10,18-19H2,1H3,(H,32,35);1-5H;;/q;;-1;+1/t26-,28-;;;/m0.../s1
InChIKeyVRPLPCKQTFQRCP-XFBYMFPWSA-N
MW852.21 g/mol
LogP9.65
Rot. Bonds9

About CID 134877755

CID 134877755 (PubChem CID 134877755) has the molecular formula C35H42ClF6N2O5PRu and a molecular weight of 852.21 g/mol.

Molecular Properties

Compound NameCID 134877755
PubChem CID134877755
Molecular FormulaC35H42ClF6N2O5PRu
Molecular Weight852.21 g/mol
Exact Mass852.15
IUPAC Name—
SMILESCOC(=O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)[C@@H](NC(=O)CCCCc1ccc(Cl)cc1)C1CCCCC1.F[P-](F)(F)(F)(F)F.[CH]1C=CC=C1.[Ru+]
InChIInChI=1S/C30H37ClN2O5.C5H5.F6P.Ru/c1-38-30(37)26-18-22-13-16-25(34)17-23(22)19-33(26)29(36)28(21-8-3-2-4-9-21)32-27(35)10-6-5-7-20-11-14-24(31)15-12-20;1-2-4-5-3-1;1-7(2,3,4,5)6;/h11-17,21,26,28,34H,2-10,18-19H2,1H3,(H,32,35);1-5H;;/q;;-1;+1/t26-,28-;;;/m0.../s1
InChIKeyVRPLPCKQTFQRCP-XFBYMFPWSA-N
XLogP9.65
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.21
LogP ≤ 59.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 134877756
CID 134877756
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
tert-butyl N-[(1R)-2-[3-(4-chlorophenyl)propylamino]-1-cyclohexyl-2-oxoethyl]carbamate
CID 176577409
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 formate;methyl 1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]pyrrolidine-2-carboxylate;pentoxymethylbenzene
CID 142091022
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
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 134877755?
The IUPAC name of CID 134877755 (CID 134877755) is not available.
What is the SMILES notation for CID 134877755?
The canonical SMILES for CID 134877755 is COC(=O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)[C@@H](NC(=O)CCCCc1ccc(Cl)cc1)C1CCCCC1.F[P-](F)(F)(F)(F)F.[CH]1C=CC=C1.[Ru+].
What is the InChIKey of CID 134877755?
The InChIKey is VRPLPCKQTFQRCP-XFBYMFPWSA-N. The full InChI is InChI=1S/C30H37ClN2O5.C5H5.F6P.Ru/c1-38-30(37)26-18-22-13-16-25(34)17-23(22)19-33(26)29(36)28(21-8-3-2-4-9-21)32-27(35)10-6-5-7-20-11-14-24(31)15-12-20;1-2-4-5-3-1;1-7(2,3,4,5)6;/h11-17,21,26,28,34H,2-10,18-19H2,1H3,(H,32,35);1-5H;;/q;;-1;+1/t26-,28-;;;/m0.../s1.
What are the key properties of CID 134877755?
CID 134877755 has a molecular weight of 852.21 g/mol, XLogP of 9.65, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134877755 is sourced from PubChem (CID 134877755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).