[(3S,5S)-5-methyl-7-(methylcarbamoyl)-8-(4-methylphenyl)-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepin-3-yl]methyl (2S)-2-amino-2-phenylacetate

C31H33N3O7S — CID 118241427

IUPAC[(3S,5S)-5-methyl-7-(methylcarbamoyl)-8-(4-methylphenyl)-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepin-3-yl]methyl (2S)-2-amino-2-phenylacetate
SMILESCNC(=O)c1c(-c2ccc(C)cc2)oc2cc3c(cc12)[C@H](C)O[C@H](COC(=O)[C@@H](N)c1ccccc1)CN3S(C)(=O)=O
InChIInChI=1S/C31H33N3O7S/c1-18-10-12-21(13-11-18)29-27(30(35)33-3)24-14-23-19(2)40-22(16-34(42(4,37)38)25(23)15-26(24)41-29)17-39-31(36)28(32)20-8-6-5-7-9-20/h5-15,19,22,28H,16-17,32H2,1-4H3,(H,33,35)/t19-,22-,28-/m0/s1
InChIKeyYNYSGRFTYUJWOK-FGJOCGMUSA-N
MW591.69 g/mol
LogP4.24
Rot. Bonds7

About [(3S,5S)-5-methyl-7-(methylcarbamoyl)-8-(4-methylphenyl)-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepin-3-yl]methyl (2S)-2-amino-2-phenylacetate

[(3S,5S)-5-methyl-7-(methylcarbamoyl)-8-(4-methylphenyl)-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepin-3-yl]methyl (2S)-2-amino-2-phenylacetate (PubChem CID 118241427) has the molecular formula C31H33N3O7S and a molecular weight of 591.69 g/mol. Its IUPAC name is [(3S,5S)-5-methyl-7-(methylcarbamoyl)-8-(4-methylphenyl)-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepin-3-yl]methyl (2S)-2-amino-2-phenylacetate.

Molecular Properties

Compound Name[(3S,5S)-5-methyl-7-(methylcarbamoyl)-8-(4-methylphenyl)-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepin-3-yl]methyl (2S)-2-amino-2-phenylacetate
PubChem CID118241427
Molecular FormulaC31H33N3O7S
Molecular Weight591.69 g/mol
Exact Mass591.20
IUPAC Name[(3S,5S)-5-methyl-7-(methylcarbamoyl)-8-(4-methylphenyl)-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepin-3-yl]methyl (2S)-2-amino-2-phenylacetate
SMILESCNC(=O)c1c(-c2ccc(C)cc2)oc2cc3c(cc12)[C@H](C)O[C@H](COC(=O)[C@@H](N)c1ccccc1)CN3S(C)(=O)=O
InChIInChI=1S/C31H33N3O7S/c1-18-10-12-21(13-11-18)29-27(30(35)33-3)24-14-23-19(2)40-22(16-34(42(4,37)38)25(23)15-26(24)41-29)17-39-31(36)28(32)20-8-6-5-7-9-20/h5-15,19,22,28H,16-17,32H2,1-4H3,(H,33,35)/t19-,22-,28-/m0/s1
InChIKeyYNYSGRFTYUJWOK-FGJOCGMUSA-N
XLogP4.24
TPSA141.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.69
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(3S,5S)-5-methyl-7-(methylcarbamoyl)-8-(4-methylphenyl)-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepin-3-yl]methyl (2S)-2-amino-2-phenylacetate 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

[(3S,5S)-5-methyl-7-(methylcarbamoyl)-8-[4-(4-methylphenoxy)phenyl]-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepin-3-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 161388289
(3S,5S)-3-(2-hydroxyethyl)-N,5-dimethyl-8-(4-methylphenyl)-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide
CID 157334738
(3R,5S)-3-(2-hydroxyethyl)-N,5-dimethyl-8-(4-methylphenyl)-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide
CID 157334737
(3S,5S)-N,5-dimethyl-8-(4-methylphenyl)-1-methylsulfonyl-3-[[(3S)-oxolan-3-yl]oxymethyl]-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide
CID 118241443
[(3S,5S)-8-[4-(4-fluorophenoxy)phenyl]-5-methyl-7-(methylcarbamoyl)-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepin-3-yl]methyl (2S,3S)-2-amino-3-methylpentanoate
CID 70800934
[(3S,5S)-8-[4-(4-fluorophenoxy)phenyl]-5-methyl-7-(methylcarbamoyl)-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepin-3-yl]methyl 2-methoxyethyl carbonate
CID 123471305
(3R,5S)-8-[4-(4-fluorophenoxy)phenyl]-N,5-dimethyl-1-methylsulfonyl-3-(methylsulfonylmethyl)-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide
CID 70800873
(3S,5S)-8-(4-fluorophenyl)-N,5-dimethyl-3-[[(S)-methylsulfinyl]methyl]-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide
CID 70801041
3-(cyanomethyl)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide
CID 57331113
N,5-dimethyl-8-(4-methylphenyl)-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide
CID 160685392
[(3S,5S)-8-(4-fluorophenyl)-5-methyl-7-(methylcarbamoyl)-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepin-3-yl]methyl N-methyl-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamate
CID 118242000
8-(4-fluorophenyl)-7-N,5-dimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-3,7-dicarboxamide
CID 121481130

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-5-methyl-7-(methylcarbamoyl)-8-(4-methylphenyl)-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepin-3-yl]methyl (2S)-2-amino-2-phenylacetate?
The IUPAC name of [(3S,5S)-5-methyl-7-(methylcarbamoyl)-8-(4-methylphenyl)-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepin-3-yl]methyl (2S)-2-amino-2-phenylacetate (CID 118241427) is [(3S,5S)-5-methyl-7-(methylcarbamoyl)-8-(4-methylphenyl)-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepin-3-yl]methyl (2S)-2-amino-2-phenylacetate.
What is the SMILES notation for [(3S,5S)-5-methyl-7-(methylcarbamoyl)-8-(4-methylphenyl)-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepin-3-yl]methyl (2S)-2-amino-2-phenylacetate?
The canonical SMILES for [(3S,5S)-5-methyl-7-(methylcarbamoyl)-8-(4-methylphenyl)-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepin-3-yl]methyl (2S)-2-amino-2-phenylacetate is CNC(=O)c1c(-c2ccc(C)cc2)oc2cc3c(cc12)[C@H](C)O[C@H](COC(=O)[C@@H](N)c1ccccc1)CN3S(C)(=O)=O.
What is the InChIKey of [(3S,5S)-5-methyl-7-(methylcarbamoyl)-8-(4-methylphenyl)-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepin-3-yl]methyl (2S)-2-amino-2-phenylacetate?
The InChIKey is YNYSGRFTYUJWOK-FGJOCGMUSA-N. The full InChI is InChI=1S/C31H33N3O7S/c1-18-10-12-21(13-11-18)29-27(30(35)33-3)24-14-23-19(2)40-22(16-34(42(4,37)38)25(23)15-26(24)41-29)17-39-31(36)28(32)20-8-6-5-7-9-20/h5-15,19,22,28H,16-17,32H2,1-4H3,(H,33,35)/t19-,22-,28-/m0/s1.
What are the key properties of [(3S,5S)-5-methyl-7-(methylcarbamoyl)-8-(4-methylphenyl)-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepin-3-yl]methyl (2S)-2-amino-2-phenylacetate?
[(3S,5S)-5-methyl-7-(methylcarbamoyl)-8-(4-methylphenyl)-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepin-3-yl]methyl (2S)-2-amino-2-phenylacetate has a molecular weight of 591.69 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-5-methyl-7-(methylcarbamoyl)-8-(4-methylphenyl)-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepin-3-yl]methyl (2S)-2-amino-2-phenylacetate is sourced from PubChem (CID 118241427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).