[(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

C34H39N3O8S — CID 161388289

IUPAC[(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
SMILESCNC(=O)c1c(-c2ccc(Oc3ccc(C)cc3)cc2)oc2cc3c(cc12)[C@H](C)O[C@H](COC(=O)[C@@H](N)C(C)C)CN3S(C)(=O)=O
InChIInChI=1S/C34H39N3O8S/c1-19(2)31(35)34(39)42-18-25-17-37(46(6,40)41)28-16-29-27(15-26(28)21(4)43-25)30(33(38)36-5)32(45-29)22-9-13-24(14-10-22)44-23-11-7-20(3)8-12-23/h7-16,19,21,25,31H,17-18,35H2,1-6H3,(H,36,38)/t21-,25-,31-/m0/s1
InChIKeyLOSSNTDRBMPXEZ-GKFGHWCMSA-N
MW649.77 g/mol
LogP5.31
Rot. Bonds9

About [(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

[(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 (PubChem CID 161388289) has the molecular formula C34H39N3O8S and a molecular weight of 649.77 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID161388289
Molecular FormulaC34H39N3O8S
Molecular Weight649.77 g/mol
Exact Mass649.25
IUPAC Name[(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
SMILESCNC(=O)c1c(-c2ccc(Oc3ccc(C)cc3)cc2)oc2cc3c(cc12)[C@H](C)O[C@H](COC(=O)[C@@H](N)C(C)C)CN3S(C)(=O)=O
InChIInChI=1S/C34H39N3O8S/c1-19(2)31(35)34(39)42-18-25-17-37(46(6,40)41)28-16-29-27(15-26(28)21(4)43-25)30(33(38)36-5)32(45-29)22-9-13-24(14-10-22)44-23-11-7-20(3)8-12-23/h7-16,19,21,25,31H,17-18,35H2,1-6H3,(H,36,38)/t21-,25-,31-/m0/s1
InChIKeyLOSSNTDRBMPXEZ-GKFGHWCMSA-N
XLogP5.31
TPSA150.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.77
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(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 with MolForge

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Related Compounds

[(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)-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
[(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
[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-amino-4-imino-5-(methylamino)pentanoate
CID 123151834
(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
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
(3S,5S)-3-(dimethylphosphorylmethyl)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide
CID 70801045
(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
N,5-dimethyl-8-(4-methylphenyl)-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide
CID 160685392

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CNC(=O)c1c(-c2ccc(Oc3ccc(C)cc3)cc2)oc2cc3c(cc12)[C@H](C)O[C@H](COC(=O)[C@@H](N)C(C)C)CN3S(C)(=O)=O.
What is the InChIKey of [(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?
The InChIKey is LOSSNTDRBMPXEZ-GKFGHWCMSA-N. The full InChI is InChI=1S/C34H39N3O8S/c1-19(2)31(35)34(39)42-18-25-17-37(46(6,40)41)28-16-29-27(15-26(28)21(4)43-25)30(33(38)36-5)32(45-29)22-9-13-24(14-10-22)44-23-11-7-20(3)8-12-23/h7-16,19,21,25,31H,17-18,35H2,1-6H3,(H,36,38)/t21-,25-,31-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 649.77 g/mol, XLogP of 5.31, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 161388289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).