methyl (4R,5R,6R,7S)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methoxy-8-oxo-5-(2-oxo-2-phenylmethoxyethyl)-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate

C29H37NO10 — CID 10995297

IUPACmethyl (4R,5R,6R,7S)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methoxy-8-oxo-5-(2-oxo-2-phenylmethoxyethyl)-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate
SMILESCOC(=O)[C@H]1C=C([C@H]2OC(C)(C)O[C@@H]2[C@H]2COC(C)(C)O2)N2C(=O)[C@@H](OC)[C@H]2[C@@H]1CC(=O)OCc1ccccc1
InChIInChI=1S/C29H37NO10/c1-28(2)37-15-20(38-28)24-23(39-29(3,4)40-24)19-12-18(27(33)35-6)17(22-25(34-5)26(32)30(19)22)13-21(31)36-14-16-10-8-7-9-11-16/h7-12,17-18,20,22-25H,13-15H2,1-6H3/t17-,18+,20-,22-,23-,24-,25+/m1/s1
InChIKeyUDJXYLZQMIJOSN-FQPINLFFSA-N
MW559.61 g/mol
LogP2.32
Rot. Bonds8

About methyl (4R,5R,6R,7S)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methoxy-8-oxo-5-(2-oxo-2-phenylmethoxyethyl)-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate

methyl (4R,5R,6R,7S)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methoxy-8-oxo-5-(2-oxo-2-phenylmethoxyethyl)-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate (PubChem CID 10995297) has the molecular formula C29H37NO10 and a molecular weight of 559.61 g/mol. Its IUPAC name is methyl (4R,5R,6R,7S)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methoxy-8-oxo-5-(2-oxo-2-phenylmethoxyethyl)-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5R,6R,7S)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methoxy-8-oxo-5-(2-oxo-2-phenylmethoxyethyl)-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate
PubChem CID10995297
Molecular FormulaC29H37NO10
Molecular Weight559.61 g/mol
Exact Mass559.24
IUPAC Namemethyl (4R,5R,6R,7S)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methoxy-8-oxo-5-(2-oxo-2-phenylmethoxyethyl)-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate
SMILESCOC(=O)[C@H]1C=C([C@H]2OC(C)(C)O[C@@H]2[C@H]2COC(C)(C)O2)N2C(=O)[C@@H](OC)[C@H]2[C@@H]1CC(=O)OCc1ccccc1
InChIInChI=1S/C29H37NO10/c1-28(2)37-15-20(38-28)24-23(39-29(3,4)40-24)19-12-18(27(33)35-6)17(22-25(34-5)26(32)30(19)22)13-21(31)36-14-16-10-8-7-9-11-16/h7-12,17-18,20,22-25H,13-15H2,1-6H3/t17-,18+,20-,22-,23-,24-,25+/m1/s1
InChIKeyUDJXYLZQMIJOSN-FQPINLFFSA-N
XLogP2.32
TPSA119.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.61
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl (4R,5R,6R,7S)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methoxy-8-oxo-5-(2-oxo-2-phenylmethoxyethyl)-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

(2R)-2-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-morpholin-4-yl-2-phenylmethoxyethanone
CID 44249105
(3S,4R)-1-benzyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one
CID 10050235
methyl 2-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidin-1-yl]propanoate
CID 10522721
(3R,4S)-1-but-3-enyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one
CID 10664246
(3S,4R)-4-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-benzyl-3-phenylmethoxyazetidin-2-one
CID 10741706
[(2R)-1-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-4-oxoazetidin-1-yl]pent-4-en-2-yl] (2S)-2-acetyloxy-2-phenylacetate
CID 10742675
[(2R)-1-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-4-oxoazetidin-1-yl]pent-4-en-2-yl] (2R)-2-acetyloxy-2-phenylacetate
CID 10766423
methyl (E,4S)-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(3S,4R)-3-methoxy-2-oxo-4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]azetidin-1-yl]but-2-enoate
CID 10875404
methyl (4S,5R,6R,7R,8S,10S)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3-oxo-6-(2-oxo-2-phenylmethoxyethyl)-9-oxa-2-azatricyclo[6.3.0.02,5]undec-1(11)-ene-7-carboxylate
CID 11092331
methyl 3-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidin-1-yl]propanoate
CID 11122037
methyl (E)-3-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidin-1-yl]prop-2-enoate
CID 11728119
methyl 3-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidin-1-yl]-2-phenylselanylpropanoate
CID 11734045

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R,6R,7S)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methoxy-8-oxo-5-(2-oxo-2-phenylmethoxyethyl)-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate?
The IUPAC name of methyl (4R,5R,6R,7S)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methoxy-8-oxo-5-(2-oxo-2-phenylmethoxyethyl)-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate (CID 10995297) is methyl (4R,5R,6R,7S)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methoxy-8-oxo-5-(2-oxo-2-phenylmethoxyethyl)-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate.
What is the SMILES notation for methyl (4R,5R,6R,7S)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methoxy-8-oxo-5-(2-oxo-2-phenylmethoxyethyl)-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate?
The canonical SMILES for methyl (4R,5R,6R,7S)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methoxy-8-oxo-5-(2-oxo-2-phenylmethoxyethyl)-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate is COC(=O)[C@H]1C=C([C@H]2OC(C)(C)O[C@@H]2[C@H]2COC(C)(C)O2)N2C(=O)[C@@H](OC)[C@H]2[C@@H]1CC(=O)OCc1ccccc1.
What is the InChIKey of methyl (4R,5R,6R,7S)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methoxy-8-oxo-5-(2-oxo-2-phenylmethoxyethyl)-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate?
The InChIKey is UDJXYLZQMIJOSN-FQPINLFFSA-N. The full InChI is InChI=1S/C29H37NO10/c1-28(2)37-15-20(38-28)24-23(39-29(3,4)40-24)19-12-18(27(33)35-6)17(22-25(34-5)26(32)30(19)22)13-21(31)36-14-16-10-8-7-9-11-16/h7-12,17-18,20,22-25H,13-15H2,1-6H3/t17-,18+,20-,22-,23-,24-,25+/m1/s1.
What are the key properties of methyl (4R,5R,6R,7S)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methoxy-8-oxo-5-(2-oxo-2-phenylmethoxyethyl)-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate?
methyl (4R,5R,6R,7S)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methoxy-8-oxo-5-(2-oxo-2-phenylmethoxyethyl)-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate has a molecular weight of 559.61 g/mol, XLogP of 2.32, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5R,6R,7S)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methoxy-8-oxo-5-(2-oxo-2-phenylmethoxyethyl)-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate is sourced from PubChem (CID 10995297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).