methyl (4S,5R,6R,7S)-2-[(4R,5R)-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]octane-4-carboxylate

C29H39NO10 — CID 100995053

IUPACmethyl (4S,5R,6R,7S)-2-[(4R,5R)-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]octane-4-carboxylate
SMILESCOC(=O)[C@H]1CC([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/C29H39NO10/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/h7-11,17-20,22-25H,12-15H2,1-6H3/t17-,18+,19?,20-,22-,23-,24+,25+/m1/s1
InChIKeyBFYPWUFMBFUICN-BRDAKONPSA-N
MW561.63 g/mol
LogP2.19
Rot. Bonds8

About methyl (4S,5R,6R,7S)-2-[(4R,5R)-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]octane-4-carboxylate

methyl (4S,5R,6R,7S)-2-[(4R,5R)-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]octane-4-carboxylate (PubChem CID 100995053) has the molecular formula C29H39NO10 and a molecular weight of 561.63 g/mol. Its IUPAC name is methyl (4S,5R,6R,7S)-2-[(4R,5R)-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]octane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R,6R,7S)-2-[(4R,5R)-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]octane-4-carboxylate
PubChem CID100995053
Molecular FormulaC29H39NO10
Molecular Weight561.63 g/mol
Exact Mass561.26
IUPAC Namemethyl (4S,5R,6R,7S)-2-[(4R,5R)-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]octane-4-carboxylate
SMILESCOC(=O)[C@H]1CC([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/C29H39NO10/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/h7-11,17-20,22-25H,12-15H2,1-6H3/t17-,18+,19?,20-,22-,23-,24+,25+/m1/s1
InChIKeyBFYPWUFMBFUICN-BRDAKONPSA-N
XLogP2.19
TPSA119.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.63
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl (4S,5R,6R,7S)-2-[(4R,5R)-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]octane-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

(5S,6R,7S)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one
CID 102308623
benzyl (2S,5S)-4,5-diacetyloxy-2-[(R)-acetyloxy-[(2S,5R)-4-acetyloxy-2-(1-acetyloxy-2-methoxy-2-oxoethyl)-5-methoxyoxolan-3-yl]methyl]-6-methyl-3-phenylmethoxypiperidine-1-carboxylate
CID 134969987
Tert-butyl 2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 90157778
(3aR,4R,6S,6aS)-tert-butyl 4-((benzyloxy)methyl)-6-(2-(tert-butoxy)-2-oxoethyl)-2,2-dimethyldihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5(4H)-carboxylate
CID 90157780
(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
(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
benzyl (2S,3S,4R,5S,6R)-4,5-diacetyloxy-2-[(S)-acetyloxy-[(2S,3R,4S)-4-acetyloxy-2-[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]-5-methoxyoxolan-3-yl]methyl]-6-methyl-3-phenylmethoxypiperidine-1-carboxylate
CID 10747995
[(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
ethyl (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-piperidin-1-ylpropanoate
CID 10895341
(2S,3R,4S,5R,6S,7R)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3,5-dihydroxy-7-methoxy-4-phenyl-1-azabicyclo[4.2.0]octan-8-one
CID 10906693
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-[(2R,3R)-3-phenyloxiran-2-yl]azetidin-1-yl]but-2-enoate
CID 10940258

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R,6R,7S)-2-[(4R,5R)-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]octane-4-carboxylate?
The IUPAC name of methyl (4S,5R,6R,7S)-2-[(4R,5R)-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]octane-4-carboxylate (CID 100995053) is methyl (4S,5R,6R,7S)-2-[(4R,5R)-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]octane-4-carboxylate.
What is the SMILES notation for methyl (4S,5R,6R,7S)-2-[(4R,5R)-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]octane-4-carboxylate?
The canonical SMILES for methyl (4S,5R,6R,7S)-2-[(4R,5R)-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]octane-4-carboxylate is COC(=O)[C@H]1CC([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 (4S,5R,6R,7S)-2-[(4R,5R)-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]octane-4-carboxylate?
The InChIKey is BFYPWUFMBFUICN-BRDAKONPSA-N. The full InChI is InChI=1S/C29H39NO10/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/h7-11,17-20,22-25H,12-15H2,1-6H3/t17-,18+,19?,20-,22-,23-,24+,25+/m1/s1.
What are the key properties of methyl (4S,5R,6R,7S)-2-[(4R,5R)-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]octane-4-carboxylate?
methyl (4S,5R,6R,7S)-2-[(4R,5R)-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]octane-4-carboxylate has a molecular weight of 561.63 g/mol, XLogP of 2.19, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R,6R,7S)-2-[(4R,5R)-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]octane-4-carboxylate is sourced from PubChem (CID 100995053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).