tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-[methyl(pyridin-4-yl)carbamoyl]-4-oxo-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate

C39H44N6O6 — CID 135169126

IUPACtert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-[methyl(pyridin-4-yl)carbamoyl]-4-oxo-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate
SMILESCC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N(Cc3ccc(OC)cc3)C(=O)OC(C)(C)C)c2)[C@H]1C(=O)N(C)c1ccncc1)c1ccccc1
InChIInChI=1S/C39H44N6O6/c1-7-32(28-11-9-8-10-12-28)42-37(48)45-34(36(47)43(5)29-18-20-40-21-19-29)31(35(45)46)23-27-17-22-41-33(24-27)44(38(49)51-39(2,3)4)25-26-13-15-30(50-6)16-14-26/h8-22,24,31-32,34H,7,23,25H2,1-6H3,(H,42,48)/t31-,32-,34+/m1/s1
InChIKeyAXSCSZGZNPCMHC-JMMYRPRQSA-N
MW692.82 g/mol
LogP6.32
Rot. Bonds11

About tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-[methyl(pyridin-4-yl)carbamoyl]-4-oxo-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate

tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-[methyl(pyridin-4-yl)carbamoyl]-4-oxo-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate (PubChem CID 135169126) has the molecular formula C39H44N6O6 and a molecular weight of 692.82 g/mol. Its IUPAC name is tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-[methyl(pyridin-4-yl)carbamoyl]-4-oxo-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-[methyl(pyridin-4-yl)carbamoyl]-4-oxo-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate
PubChem CID135169126
Molecular FormulaC39H44N6O6
Molecular Weight692.82 g/mol
Exact Mass692.33
IUPAC Nametert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-[methyl(pyridin-4-yl)carbamoyl]-4-oxo-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate
SMILESCC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N(Cc3ccc(OC)cc3)C(=O)OC(C)(C)C)c2)[C@H]1C(=O)N(C)c1ccncc1)c1ccccc1
InChIInChI=1S/C39H44N6O6/c1-7-32(28-11-9-8-10-12-28)42-37(48)45-34(36(47)43(5)29-18-20-40-21-19-29)31(35(45)46)23-27-17-22-41-33(24-27)44(38(49)51-39(2,3)4)25-26-13-15-30(50-6)16-14-26/h8-22,24,31-32,34H,7,23,25H2,1-6H3,(H,42,48)/t31-,32-,34+/m1/s1
InChIKeyAXSCSZGZNPCMHC-JMMYRPRQSA-N
XLogP6.32
TPSA134.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.82
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-[methyl(pyridin-4-yl)carbamoyl]-4-oxo-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[4-[[(2S,3R)-1-[[(R)-cyclopropyl(phenyl)methyl]carbamoyl]-2-[methyl(pyridin-4-yl)carbamoyl]-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate
CID 135169221
(2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methyl-4-pyridinyl]methyl]-4-oxo-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidine-2-carboxylic acid
CID 139402879
(3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-1-N-(1-pyridin-4-ylpropyl)azetidine-1,2-dicarboxamide
CID 142386730
(2S,3R)-1-N-[(1R)-1-(3-chlorophenyl)propyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-N-methyl-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide
CID 139580584
tert-butyl N-[4-[[(2S,3R)-2-(ethylcarbamoyl)-1-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate
CID 142386729
benzyl (2S)-1-[[(1R)-1-cyclohexylethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate
CID 174178712
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-pyridin-4-yl-1-N-[1-[4-(trifluoromethoxy)phenyl]propyl]azetidine-1,2-dicarboxamide
CID 139580654
(2S,3S)-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid
CID 135153952
tert-butyl N-[4-[[(2S)-2-(methoxyiminomethyl)-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate
CID 149235229
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-1-N-[(1R)-1-phenylpropyl]-2-N-thiophen-2-ylazetidine-1,2-dicarboxamide
CID 139402855
(2S,3R)-3-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-pyridinyl]methyl]-1-[(3S)-3-cyclohexylpentanoyl]-N-methyl-4-oxo-N-phenylazetidine-2-carboxamide
CID 159806738
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[(4S)-2-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]-4-[(2,4,6-trimethoxyphenyl)methylcarbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate
CID 126555464

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-[methyl(pyridin-4-yl)carbamoyl]-4-oxo-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-[methyl(pyridin-4-yl)carbamoyl]-4-oxo-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate (CID 135169126) is tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-[methyl(pyridin-4-yl)carbamoyl]-4-oxo-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-[methyl(pyridin-4-yl)carbamoyl]-4-oxo-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-[methyl(pyridin-4-yl)carbamoyl]-4-oxo-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate is CC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N(Cc3ccc(OC)cc3)C(=O)OC(C)(C)C)c2)[C@H]1C(=O)N(C)c1ccncc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-[methyl(pyridin-4-yl)carbamoyl]-4-oxo-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate?
The InChIKey is AXSCSZGZNPCMHC-JMMYRPRQSA-N. The full InChI is InChI=1S/C39H44N6O6/c1-7-32(28-11-9-8-10-12-28)42-37(48)45-34(36(47)43(5)29-18-20-40-21-19-29)31(35(45)46)23-27-17-22-41-33(24-27)44(38(49)51-39(2,3)4)25-26-13-15-30(50-6)16-14-26/h8-22,24,31-32,34H,7,23,25H2,1-6H3,(H,42,48)/t31-,32-,34+/m1/s1.
What are the key properties of tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-[methyl(pyridin-4-yl)carbamoyl]-4-oxo-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate?
tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-[methyl(pyridin-4-yl)carbamoyl]-4-oxo-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate has a molecular weight of 692.82 g/mol, XLogP of 6.32, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-[methyl(pyridin-4-yl)carbamoyl]-4-oxo-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 135169126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).