methyl 6-[(2R,6S)-4-[2-[2-[[(2S)-3,3-dimethyl-1-[2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]-2,6-dimethylpiperazin-1-yl]pyridine-3-carboxylate

C40H55N7O6S — CID 146398258

IUPACmethyl 6-[(2R,6S)-4-[2-[2-[[(2S)-3,3-dimethyl-1-[2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]-2,6-dimethylpiperazin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(N2[C@H](C)CN(CCOCC(=O)N[C@H](C(=O)N3CCCC3C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)C(C)(C)C)C[C@@H]2C)nc1
InChIInChI=1S/C40H55N7O6S/c1-25-21-45(22-26(2)47(25)33-16-15-31(20-41-33)39(51)52-8)18-19-53-23-34(48)44-36(40(5,6)7)38(50)46-17-9-10-32(46)37(49)43-27(3)29-11-13-30(14-12-29)35-28(4)42-24-54-35/h11-16,20,24-27,32,36H,9-10,17-19,21-23H2,1-8H3,(H,43,49)(H,44,48)/t25-,26+,27-,32?,36+/m0/s1
InChIKeyVPZBPZNATABZPT-XYTNOVNNSA-N
MW761.99 g/mol
LogP4.62
Rot. Bonds13

About methyl 6-[(2R,6S)-4-[2-[2-[[(2S)-3,3-dimethyl-1-[2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]-2,6-dimethylpiperazin-1-yl]pyridine-3-carboxylate

methyl 6-[(2R,6S)-4-[2-[2-[[(2S)-3,3-dimethyl-1-[2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]-2,6-dimethylpiperazin-1-yl]pyridine-3-carboxylate (PubChem CID 146398258) has the molecular formula C40H55N7O6S and a molecular weight of 761.99 g/mol. Its IUPAC name is methyl 6-[(2R,6S)-4-[2-[2-[[(2S)-3,3-dimethyl-1-[2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]-2,6-dimethylpiperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(2R,6S)-4-[2-[2-[[(2S)-3,3-dimethyl-1-[2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]-2,6-dimethylpiperazin-1-yl]pyridine-3-carboxylate
PubChem CID146398258
Molecular FormulaC40H55N7O6S
Molecular Weight761.99 g/mol
Exact Mass761.39
IUPAC Namemethyl 6-[(2R,6S)-4-[2-[2-[[(2S)-3,3-dimethyl-1-[2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]-2,6-dimethylpiperazin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(N2[C@H](C)CN(CCOCC(=O)N[C@H](C(=O)N3CCCC3C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)C(C)(C)C)C[C@@H]2C)nc1
InChIInChI=1S/C40H55N7O6S/c1-25-21-45(22-26(2)47(25)33-16-15-31(20-41-33)39(51)52-8)18-19-53-23-34(48)44-36(40(5,6)7)38(50)46-17-9-10-32(46)37(49)43-27(3)29-11-13-30(14-12-29)35-28(4)42-24-54-35/h11-16,20,24-27,32,36H,9-10,17-19,21-23H2,1-8H3,(H,43,49)(H,44,48)/t25-,26+,27-,32?,36+/m0/s1
InChIKeyVPZBPZNATABZPT-XYTNOVNNSA-N
XLogP4.62
TPSA146.30 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.99
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl 6-[(2R,6S)-4-[2-[2-[[(2S)-3,3-dimethyl-1-[2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]-2,6-dimethylpiperazin-1-yl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2R,6S)-4-[2-[2-[[(2S)-3,3-dimethyl-1-[2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]-2,6-dimethylpiperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[(2R,6S)-4-[2-[2-[[(2S)-3,3-dimethyl-1-[2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]-2,6-dimethylpiperazin-1-yl]pyridine-3-carboxylate (CID 146398258) is methyl 6-[(2R,6S)-4-[2-[2-[[(2S)-3,3-dimethyl-1-[2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]-2,6-dimethylpiperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(2R,6S)-4-[2-[2-[[(2S)-3,3-dimethyl-1-[2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]-2,6-dimethylpiperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(2R,6S)-4-[2-[2-[[(2S)-3,3-dimethyl-1-[2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]-2,6-dimethylpiperazin-1-yl]pyridine-3-carboxylate is COC(=O)c1ccc(N2[C@H](C)CN(CCOCC(=O)N[C@H](C(=O)N3CCCC3C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)C(C)(C)C)C[C@@H]2C)nc1.
What is the InChIKey of methyl 6-[(2R,6S)-4-[2-[2-[[(2S)-3,3-dimethyl-1-[2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]-2,6-dimethylpiperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is VPZBPZNATABZPT-XYTNOVNNSA-N. The full InChI is InChI=1S/C40H55N7O6S/c1-25-21-45(22-26(2)47(25)33-16-15-31(20-41-33)39(51)52-8)18-19-53-23-34(48)44-36(40(5,6)7)38(50)46-17-9-10-32(46)37(49)43-27(3)29-11-13-30(14-12-29)35-28(4)42-24-54-35/h11-16,20,24-27,32,36H,9-10,17-19,21-23H2,1-8H3,(H,43,49)(H,44,48)/t25-,26+,27-,32?,36+/m0/s1.
What are the key properties of methyl 6-[(2R,6S)-4-[2-[2-[[(2S)-3,3-dimethyl-1-[2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]-2,6-dimethylpiperazin-1-yl]pyridine-3-carboxylate?
methyl 6-[(2R,6S)-4-[2-[2-[[(2S)-3,3-dimethyl-1-[2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]-2,6-dimethylpiperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 761.99 g/mol, XLogP of 4.62, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2R,6S)-4-[2-[2-[[(2S)-3,3-dimethyl-1-[2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]-2,6-dimethylpiperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 146398258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).