tert-butyl 2-[hydroxy(methylamino)methyl]-6-[(1S)-1-[3-[2-methyl-2-[2-(methylcarbamoyl)-6-[(1R)-1-phenylethyl]pyridine-4-carbonyl]oxypropyl]phenyl]ethyl]pyridine-4-carboxylate

C40H48N4O6 — CID 155238212

IUPACtert-butyl 2-[hydroxy(methylamino)methyl]-6-[(1S)-1-[3-[2-methyl-2-[2-(methylcarbamoyl)-6-[(1R)-1-phenylethyl]pyridine-4-carbonyl]oxypropyl]phenyl]ethyl]pyridine-4-carboxylate
SMILESCNC(=O)c1cc(C(=O)OC(C)(C)Cc2cccc([C@H](C)c3cc(C(=O)OC(C)(C)C)cc(C(O)NC)n3)c2)cc([C@H](C)c2ccccc2)n1
InChIInChI=1S/C40H48N4O6/c1-24(27-15-11-10-12-16-27)31-20-30(22-34(43-31)36(46)42-9)38(48)50-40(6,7)23-26-14-13-17-28(18-26)25(2)32-19-29(37(47)49-39(3,4)5)21-33(44-32)35(45)41-8/h10-22,24-25,35,41,45H,23H2,1-9H3,(H,42,46)/t24-,25+,35?/m1/s1
InChIKeyMKLGZAKAQNRRNY-AHBHZOJSSA-N
MW680.85 g/mol
LogP6.48
Rot. Bonds12

About tert-butyl 2-[hydroxy(methylamino)methyl]-6-[(1S)-1-[3-[2-methyl-2-[2-(methylcarbamoyl)-6-[(1R)-1-phenylethyl]pyridine-4-carbonyl]oxypropyl]phenyl]ethyl]pyridine-4-carboxylate

tert-butyl 2-[hydroxy(methylamino)methyl]-6-[(1S)-1-[3-[2-methyl-2-[2-(methylcarbamoyl)-6-[(1R)-1-phenylethyl]pyridine-4-carbonyl]oxypropyl]phenyl]ethyl]pyridine-4-carboxylate (PubChem CID 155238212) has the molecular formula C40H48N4O6 and a molecular weight of 680.85 g/mol. Its IUPAC name is tert-butyl 2-[hydroxy(methylamino)methyl]-6-[(1S)-1-[3-[2-methyl-2-[2-(methylcarbamoyl)-6-[(1R)-1-phenylethyl]pyridine-4-carbonyl]oxypropyl]phenyl]ethyl]pyridine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[hydroxy(methylamino)methyl]-6-[(1S)-1-[3-[2-methyl-2-[2-(methylcarbamoyl)-6-[(1R)-1-phenylethyl]pyridine-4-carbonyl]oxypropyl]phenyl]ethyl]pyridine-4-carboxylate
PubChem CID155238212
Molecular FormulaC40H48N4O6
Molecular Weight680.85 g/mol
Exact Mass680.36
IUPAC Nametert-butyl 2-[hydroxy(methylamino)methyl]-6-[(1S)-1-[3-[2-methyl-2-[2-(methylcarbamoyl)-6-[(1R)-1-phenylethyl]pyridine-4-carbonyl]oxypropyl]phenyl]ethyl]pyridine-4-carboxylate
SMILESCNC(=O)c1cc(C(=O)OC(C)(C)Cc2cccc([C@H](C)c3cc(C(=O)OC(C)(C)C)cc(C(O)NC)n3)c2)cc([C@H](C)c2ccccc2)n1
InChIInChI=1S/C40H48N4O6/c1-24(27-15-11-10-12-16-27)31-20-30(22-34(43-31)36(46)42-9)38(48)50-40(6,7)23-26-14-13-17-28(18-26)25(2)32-19-29(37(47)49-39(3,4)5)21-33(44-32)35(45)41-8/h10-22,24-25,35,41,45H,23H2,1-9H3,(H,42,46)/t24-,25+,35?/m1/s1
InChIKeyMKLGZAKAQNRRNY-AHBHZOJSSA-N
XLogP6.48
TPSA139.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.85
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-methyl-6-[(1S)-1-phenylethyl]-4-[2-(1H-pyrazol-4-yl)acetyl]pyridine-2-carboxamide
CID 157281845
tert-butyl 4,4-difluoro-3-[2-[[2-(methylcarbamoyl)-6-[(1S)-1-phenylethyl]pyridine-4-carbonyl]amino]ethyl]piperidine-1-carboxylate
CID 138557146
N-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)acetyl]-6-[(1S)-1-phenylethyl]pyridine-2-carboxamide
CID 159053138
2-N-methyl-4-N-[2-[(2S)-morpholin-2-yl]ethyl]-6-(1-phenylethyl)pyridine-2,4-dicarboxamide
CID 131997225
4-O-tert-butyl 2-O-methyl 6-(methylcarbamoyl)pyridine-2,4-dicarboxylate
CID 131997252
N-methyl-4-[2-(5-methyl-1,3,4-oxadiazol-2-yl)acetyl]-6-[(1S)-1-phenylethyl]pyridine-2-carboxamide
CID 149474637
tert-butyl 2-(methylcarbamoyl)-6-(1H-pyrrol-3-ylmethyl)pyridine-4-carboxylate
CID 175277773
tert-butyl 2-[(4-cyanophenyl)methyl]-6-(methylcarbamoyl)pyridine-4-carboxylate
CID 131997113
N-methyl-4-[4-(1,2-oxazol-4-yl)butanoyl]-6-[(1S)-1-phenylethyl]pyridine-2-carboxamide
CID 161310396
tert-butyl 3-(methylcarbamoyl)benzoate
CID 138647614
tert-butyl 2-[1-(2-methoxyphenyl)ethenyl]-6-(methylcarbamoyl)pyridine-4-carboxylate
CID 131997127
6-[methoxy(phenyl)methyl]-N,4-dimethylpyridine-2-carboxamide
CID 155238147

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[hydroxy(methylamino)methyl]-6-[(1S)-1-[3-[2-methyl-2-[2-(methylcarbamoyl)-6-[(1R)-1-phenylethyl]pyridine-4-carbonyl]oxypropyl]phenyl]ethyl]pyridine-4-carboxylate?
The IUPAC name of tert-butyl 2-[hydroxy(methylamino)methyl]-6-[(1S)-1-[3-[2-methyl-2-[2-(methylcarbamoyl)-6-[(1R)-1-phenylethyl]pyridine-4-carbonyl]oxypropyl]phenyl]ethyl]pyridine-4-carboxylate (CID 155238212) is tert-butyl 2-[hydroxy(methylamino)methyl]-6-[(1S)-1-[3-[2-methyl-2-[2-(methylcarbamoyl)-6-[(1R)-1-phenylethyl]pyridine-4-carbonyl]oxypropyl]phenyl]ethyl]pyridine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[hydroxy(methylamino)methyl]-6-[(1S)-1-[3-[2-methyl-2-[2-(methylcarbamoyl)-6-[(1R)-1-phenylethyl]pyridine-4-carbonyl]oxypropyl]phenyl]ethyl]pyridine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[hydroxy(methylamino)methyl]-6-[(1S)-1-[3-[2-methyl-2-[2-(methylcarbamoyl)-6-[(1R)-1-phenylethyl]pyridine-4-carbonyl]oxypropyl]phenyl]ethyl]pyridine-4-carboxylate is CNC(=O)c1cc(C(=O)OC(C)(C)Cc2cccc([C@H](C)c3cc(C(=O)OC(C)(C)C)cc(C(O)NC)n3)c2)cc([C@H](C)c2ccccc2)n1.
What is the InChIKey of tert-butyl 2-[hydroxy(methylamino)methyl]-6-[(1S)-1-[3-[2-methyl-2-[2-(methylcarbamoyl)-6-[(1R)-1-phenylethyl]pyridine-4-carbonyl]oxypropyl]phenyl]ethyl]pyridine-4-carboxylate?
The InChIKey is MKLGZAKAQNRRNY-AHBHZOJSSA-N. The full InChI is InChI=1S/C40H48N4O6/c1-24(27-15-11-10-12-16-27)31-20-30(22-34(43-31)36(46)42-9)38(48)50-40(6,7)23-26-14-13-17-28(18-26)25(2)32-19-29(37(47)49-39(3,4)5)21-33(44-32)35(45)41-8/h10-22,24-25,35,41,45H,23H2,1-9H3,(H,42,46)/t24-,25+,35?/m1/s1.
What are the key properties of tert-butyl 2-[hydroxy(methylamino)methyl]-6-[(1S)-1-[3-[2-methyl-2-[2-(methylcarbamoyl)-6-[(1R)-1-phenylethyl]pyridine-4-carbonyl]oxypropyl]phenyl]ethyl]pyridine-4-carboxylate?
tert-butyl 2-[hydroxy(methylamino)methyl]-6-[(1S)-1-[3-[2-methyl-2-[2-(methylcarbamoyl)-6-[(1R)-1-phenylethyl]pyridine-4-carbonyl]oxypropyl]phenyl]ethyl]pyridine-4-carboxylate has a molecular weight of 680.85 g/mol, XLogP of 6.48, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[hydroxy(methylamino)methyl]-6-[(1S)-1-[3-[2-methyl-2-[2-(methylcarbamoyl)-6-[(1R)-1-phenylethyl]pyridine-4-carbonyl]oxypropyl]phenyl]ethyl]pyridine-4-carboxylate is sourced from PubChem (CID 155238212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).