tert-butyl N-[4-[[(2S,3R)-1-[3-(4-chlorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate

C36H42ClN5O6 — CID 139548887

IUPACtert-butyl N-[4-[[(2S,3R)-1-[3-(4-chlorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate
SMILESCNC(=O)[C@@H]1[C@@H](Cc2ccnc(N(Cc3ccc(OC)cc3)C(=O)OC(C)(C)C)c2)C(=O)N1C(=O)N1CCCC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C36H42ClN5O6/c1-36(2,3)48-35(46)41(21-23-8-14-28(47-5)15-9-23)30-20-24(16-17-39-30)19-29-31(32(43)38-4)42(33(29)44)34(45)40-18-6-7-26(22-40)25-10-12-27(37)13-11-25/h8-17,20,26,29,31H,6-7,18-19,21-22H2,1-5H3,(H,38,43)/t26?,29-,31+/m1/s1
InChIKeyTXAVTPSIYSGMMP-ZZIWSCQDSA-N
MW676.21 g/mol
LogP5.80
Rot. Bonds8

About tert-butyl N-[4-[[(2S,3R)-1-[3-(4-chlorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate

tert-butyl N-[4-[[(2S,3R)-1-[3-(4-chlorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate (PubChem CID 139548887) has the molecular formula C36H42ClN5O6 and a molecular weight of 676.21 g/mol. Its IUPAC name is tert-butyl N-[4-[[(2S,3R)-1-[3-(4-chlorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[(2S,3R)-1-[3-(4-chlorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate
PubChem CID139548887
Molecular FormulaC36H42ClN5O6
Molecular Weight676.21 g/mol
Exact Mass675.28
IUPAC Nametert-butyl N-[4-[[(2S,3R)-1-[3-(4-chlorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate
SMILESCNC(=O)[C@@H]1[C@@H](Cc2ccnc(N(Cc3ccc(OC)cc3)C(=O)OC(C)(C)C)c2)C(=O)N1C(=O)N1CCCC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C36H42ClN5O6/c1-36(2,3)48-35(46)41(21-23-8-14-28(47-5)15-9-23)30-20-24(16-17-39-30)19-29-31(32(43)38-4)42(33(29)44)34(45)40-18-6-7-26(22-40)25-10-12-27(37)13-11-25/h8-17,20,26,29,31H,6-7,18-19,21-22H2,1-5H3,(H,38,43)/t26?,29-,31+/m1/s1
InChIKeyTXAVTPSIYSGMMP-ZZIWSCQDSA-N
XLogP5.80
TPSA121.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.21
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[4-[[(2S,3R)-1-[3-(4-chlorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(2S,3R)-1-[3-(4-chlorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[(2S,3R)-1-[3-(4-chlorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate (CID 139548887) is tert-butyl N-[4-[[(2S,3R)-1-[3-(4-chlorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[(2S,3R)-1-[3-(4-chlorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[(2S,3R)-1-[3-(4-chlorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate is CNC(=O)[C@@H]1[C@@H](Cc2ccnc(N(Cc3ccc(OC)cc3)C(=O)OC(C)(C)C)c2)C(=O)N1C(=O)N1CCCC(c2ccc(Cl)cc2)C1.
What is the InChIKey of tert-butyl N-[4-[[(2S,3R)-1-[3-(4-chlorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate?
The InChIKey is TXAVTPSIYSGMMP-ZZIWSCQDSA-N. The full InChI is InChI=1S/C36H42ClN5O6/c1-36(2,3)48-35(46)41(21-23-8-14-28(47-5)15-9-23)30-20-24(16-17-39-30)19-29-31(32(43)38-4)42(33(29)44)34(45)40-18-6-7-26(22-40)25-10-12-27(37)13-11-25/h8-17,20,26,29,31H,6-7,18-19,21-22H2,1-5H3,(H,38,43)/t26?,29-,31+/m1/s1.
What are the key properties of tert-butyl N-[4-[[(2S,3R)-1-[3-(4-chlorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate?
tert-butyl N-[4-[[(2S,3R)-1-[3-(4-chlorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate has a molecular weight of 676.21 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[(2S,3R)-1-[3-(4-chlorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate is sourced from PubChem (CID 139548887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).