[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

C34H38FN5O8S — CID 123151834

IUPAC[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
SMILES[H]/N=C(\CNC)CC(N)C(=O)OCC1CN(S(C)(=O)=O)c2cc3oc(-c4ccc(Oc5ccc(F)cc5)cc4)c(C(=O)NC)c3cc2C(C)O1
InChIInChI=1S/C34H38FN5O8S/c1-19-26-14-27-30(15-29(26)40(49(4,43)44)17-25(46-19)18-45-34(42)28(37)13-22(36)16-38-2)48-32(31(27)33(41)39-3)20-5-9-23(10-6-20)47-24-11-7-21(35)8-12-24/h5-12,14-15,19,25,28,36,38H,13,16-18,37H2,1-4H3,(H,39,41)/b36-22-
InChIKeyMDPNOOCUXZJKBJ-ICUTVXMZSA-N
MW695.77 g/mol
LogP4.12
Rot. Bonds12

About [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

[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 (PubChem CID 123151834) has the molecular formula C34H38FN5O8S and a molecular weight of 695.77 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID123151834
Molecular FormulaC34H38FN5O8S
Molecular Weight695.77 g/mol
Exact Mass695.24
IUPAC Name[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
SMILES[H]/N=C(\CNC)CC(N)C(=O)OCC1CN(S(C)(=O)=O)c2cc3oc(-c4ccc(Oc5ccc(F)cc5)cc4)c(C(=O)NC)c3cc2C(C)O1
InChIInChI=1S/C34H38FN5O8S/c1-19-26-14-27-30(15-29(26)40(49(4,43)44)17-25(46-19)18-45-34(42)28(37)13-22(36)16-38-2)48-32(31(27)33(41)39-3)20-5-9-23(10-6-20)47-24-11-7-21(35)8-12-24/h5-12,14-15,19,25,28,36,38H,13,16-18,37H2,1-4H3,(H,39,41)/b36-22-
InChIKeyMDPNOOCUXZJKBJ-ICUTVXMZSA-N
XLogP4.12
TPSA186.28 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.77
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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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
(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-(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
[(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)-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
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)-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
(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
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
[(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
2-[4-(4-fluorophenoxy)phenyl]-N,5-dimethyl-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-3-carboxamide
CID 57330361
(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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is [H]/N=C(\CNC)CC(N)C(=O)OCC1CN(S(C)(=O)=O)c2cc3oc(-c4ccc(Oc5ccc(F)cc5)cc4)c(C(=O)NC)c3cc2C(C)O1.
What is the InChIKey of [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?
The InChIKey is MDPNOOCUXZJKBJ-ICUTVXMZSA-N. The full InChI is InChI=1S/C34H38FN5O8S/c1-19-26-14-27-30(15-29(26)40(49(4,43)44)17-25(46-19)18-45-34(42)28(37)13-22(36)16-38-2)48-32(31(27)33(41)39-3)20-5-9-23(10-6-20)47-24-11-7-21(35)8-12-24/h5-12,14-15,19,25,28,36,38H,13,16-18,37H2,1-4H3,(H,39,41)/b36-22-.
What are the key properties of [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?
[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 has a molecular weight of 695.77 g/mol, XLogP of 4.12, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 123151834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).