[(2R)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxo-3-(1,3,7-trimethyl-2-oxobenzimidazol-5-yl)propan-2-yl] 4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carboxylate

C40H57N7O7S — CID 89083493

IUPAC[(2R)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxo-3-(1,3,7-trimethyl-2-oxobenzimidazol-5-yl)propan-2-yl] 4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carboxylate
SMILESCNc1ccccc1CCN(C=O)C1CCN(C(=O)O[C@H](Cc2cc(C)c3c(c2)n(C)c(=O)n3C)C(=O)N2CCC(C3CCN(S(C)(=O)=O)CC3)CC2)CC1
InChIInChI=1S/C40H57N7O7S/c1-28-24-29(25-35-37(28)43(4)39(50)42(35)3)26-36(38(49)44-17-10-30(11-18-44)31-13-22-47(23-14-31)55(5,52)53)54-40(51)45-20-15-33(16-21-45)46(27-48)19-12-32-8-6-7-9-34(32)41-2/h6-9,24-25,27,30-31,33,36,41H,10-23,26H2,1-5H3/t36-/m1/s1
InChIKeyDUFJQTYTXBWGMB-PSXMRANNSA-N
MW780.01 g/mol
LogP3.35
Rot. Bonds12

About [(2R)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxo-3-(1,3,7-trimethyl-2-oxobenzimidazol-5-yl)propan-2-yl] 4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carboxylate

[(2R)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxo-3-(1,3,7-trimethyl-2-oxobenzimidazol-5-yl)propan-2-yl] 4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carboxylate (PubChem CID 89083493) has the molecular formula C40H57N7O7S and a molecular weight of 780.01 g/mol. Its IUPAC name is [(2R)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxo-3-(1,3,7-trimethyl-2-oxobenzimidazol-5-yl)propan-2-yl] 4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxo-3-(1,3,7-trimethyl-2-oxobenzimidazol-5-yl)propan-2-yl] 4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carboxylate
PubChem CID89083493
Molecular FormulaC40H57N7O7S
Molecular Weight780.01 g/mol
Exact Mass779.40
IUPAC Name[(2R)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxo-3-(1,3,7-trimethyl-2-oxobenzimidazol-5-yl)propan-2-yl] 4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carboxylate
SMILESCNc1ccccc1CCN(C=O)C1CCN(C(=O)O[C@H](Cc2cc(C)c3c(c2)n(C)c(=O)n3C)C(=O)N2CCC(C3CCN(S(C)(=O)=O)CC3)CC2)CC1
InChIInChI=1S/C40H57N7O7S/c1-28-24-29(25-35-37(28)43(4)39(50)42(35)3)26-36(38(49)44-17-10-30(11-18-44)31-13-22-47(23-14-31)55(5,52)53)54-40(51)45-20-15-33(16-21-45)46(27-48)19-12-32-8-6-7-9-34(32)41-2/h6-9,24-25,27,30-31,33,36,41H,10-23,26H2,1-5H3/t36-/m1/s1
InChIKeyDUFJQTYTXBWGMB-PSXMRANNSA-N
XLogP3.35
TPSA146.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500780.01
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxo-3-(1,3,7-trimethyl-2-oxobenzimidazol-5-yl)propan-2-yl] 4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

2-[4-[1-[(2R)-3-(4,5-dimethyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid
CID 89083475
2-[4-[1-[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid
CID 89083482
2-methylpropyl 6-[4-[(2R)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxy-3-(4-hydroxy-3,5-dimethylphenyl)propanoyl]piperazin-1-yl]pyridine-3-carboxylate
CID 89227112
pentyl 6-[4-[(2R)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxy-3-(4-hydroxy-3,5-dimethylphenyl)propanoyl]piperazin-1-yl]pyridine-3-carboxylate
CID 89227111
4-[4-[1-[2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxyacetyl]piperidin-4-yl]piperidin-1-yl]-4-oxobutanoic acid
CID 143294606
[(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-1-oxo-3-(1,3,7-trimethyl-2-oxobenzimidazol-5-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 59258039
[(2R)-3-(4-hydroxy-3-methylphenyl)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 163732722
3,4-diamino-N-[2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidin-1-yl]-2-oxoethyl]benzamide
CID 143776180
heptan-4-ol;[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carboxylate;2,4,6-trimethylphenol
CID 143294733
[(2R)-3-(7-methyl-2H-benzotriazol-5-yl)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 59258120
[(2R)-3-(8-methyl-2-oxo-1H-quinolin-6-yl)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 59258199
[(2R)-3-(4,5-dimethyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-oxo-1-[4-(1-sulfamoylpiperidin-4-yl)piperidin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 59258401

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxo-3-(1,3,7-trimethyl-2-oxobenzimidazol-5-yl)propan-2-yl] 4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carboxylate?
The IUPAC name of [(2R)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxo-3-(1,3,7-trimethyl-2-oxobenzimidazol-5-yl)propan-2-yl] 4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carboxylate (CID 89083493) is [(2R)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxo-3-(1,3,7-trimethyl-2-oxobenzimidazol-5-yl)propan-2-yl] 4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for [(2R)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxo-3-(1,3,7-trimethyl-2-oxobenzimidazol-5-yl)propan-2-yl] 4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carboxylate?
The canonical SMILES for [(2R)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxo-3-(1,3,7-trimethyl-2-oxobenzimidazol-5-yl)propan-2-yl] 4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carboxylate is CNc1ccccc1CCN(C=O)C1CCN(C(=O)O[C@H](Cc2cc(C)c3c(c2)n(C)c(=O)n3C)C(=O)N2CCC(C3CCN(S(C)(=O)=O)CC3)CC2)CC1.
What is the InChIKey of [(2R)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxo-3-(1,3,7-trimethyl-2-oxobenzimidazol-5-yl)propan-2-yl] 4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carboxylate?
The InChIKey is DUFJQTYTXBWGMB-PSXMRANNSA-N. The full InChI is InChI=1S/C40H57N7O7S/c1-28-24-29(25-35-37(28)43(4)39(50)42(35)3)26-36(38(49)44-17-10-30(11-18-44)31-13-22-47(23-14-31)55(5,52)53)54-40(51)45-20-15-33(16-21-45)46(27-48)19-12-32-8-6-7-9-34(32)41-2/h6-9,24-25,27,30-31,33,36,41H,10-23,26H2,1-5H3/t36-/m1/s1.
What are the key properties of [(2R)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxo-3-(1,3,7-trimethyl-2-oxobenzimidazol-5-yl)propan-2-yl] 4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carboxylate?
[(2R)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxo-3-(1,3,7-trimethyl-2-oxobenzimidazol-5-yl)propan-2-yl] 4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carboxylate has a molecular weight of 780.01 g/mol, XLogP of 3.35, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxo-3-(1,3,7-trimethyl-2-oxobenzimidazol-5-yl)propan-2-yl] 4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 89083493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).