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

C40H44N6O6 — CID 135169221

IUPACtert-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
SMILESCOc1ccc(CN(C(=O)OC(C)(C)C)c2cc(C[C@H]3C(=O)N(C(=O)N[C@@H](c4ccccc4)C4CC4)[C@@H]3C(=O)N(C)c3ccncc3)ccn2)cc1
InChIInChI=1S/C40H44N6O6/c1-40(2,3)52-39(50)45(25-26-11-15-31(51-5)16-12-26)33-24-27(17-22-42-33)23-32-35(37(48)44(4)30-18-20-41-21-19-30)46(36(32)47)38(49)43-34(29-13-14-29)28-9-7-6-8-10-28/h6-12,15-22,24,29,32,34-35H,13-14,23,25H2,1-5H3,(H,43,49)/t32-,34+,35+/m1/s1
InChIKeyQXYHPNNGFOPMLD-SMXONETASA-N
MW704.83 g/mol
LogP6.32
Rot. Bonds11

About 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

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 (PubChem CID 135169221) has the molecular formula C40H44N6O6 and a molecular weight of 704.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID135169221
Molecular FormulaC40H44N6O6
Molecular Weight704.83 g/mol
Exact Mass704.33
IUPAC Nametert-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
SMILESCOc1ccc(CN(C(=O)OC(C)(C)C)c2cc(C[C@H]3C(=O)N(C(=O)N[C@@H](c4ccccc4)C4CC4)[C@@H]3C(=O)N(C)c3ccncc3)ccn2)cc1
InChIInChI=1S/C40H44N6O6/c1-40(2,3)52-39(50)45(25-26-11-15-31(51-5)16-12-26)33-24-27(17-22-42-33)23-32-35(37(48)44(4)30-18-20-41-21-19-30)46(36(32)47)38(49)43-34(29-13-14-29)28-9-7-6-8-10-28/h6-12,15-22,24,29,32,34-35H,13-14,23,25H2,1-5H3,(H,43,49)/t32-,34+,35+/m1/s1
InChIKeyQXYHPNNGFOPMLD-SMXONETASA-N
XLogP6.32
TPSA134.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.83
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CN(C(=O)OC(C)(C)C)c2cc(C[C@H]3C(=O)N(C(=O)N[C@@H](c4ccccc4)C4CC4)[C@@H]3C(=O)N(C)c3ccncc3)ccn2)cc1.
What is the InChIKey of 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?
The InChIKey is QXYHPNNGFOPMLD-SMXONETASA-N. The full InChI is InChI=1S/C40H44N6O6/c1-40(2,3)52-39(50)45(25-26-11-15-31(51-5)16-12-26)33-24-27(17-22-42-33)23-32-35(37(48)44(4)30-18-20-41-21-19-30)46(36(32)47)38(49)43-34(29-13-14-29)28-9-7-6-8-10-28/h6-12,15-22,24,29,32,34-35H,13-14,23,25H2,1-5H3,(H,43,49)/t32-,34+,35+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 704.83 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-[[(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 is sourced from PubChem (CID 135169221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).