tert-butyl N-[4-[[(3R)-1-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate

C36H45N5O6 — CID 22877466

IUPACtert-butyl N-[4-[[(3R)-1-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate
SMILESCC(C)(CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3NC(=O)NCCO)cc2)C1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C36H45N5O6/c1-35(2,3)47-34(46)40-36(4,5)22-31(43)38-29-19-18-26-10-6-9-13-30(26)41(32(29)44)23-24-14-16-25(17-15-24)27-11-7-8-12-28(27)39-33(45)37-20-21-42/h6-17,29,42H,18-23H2,1-5H3,(H,38,43)(H,40,46)(H2,37,39,45)/t29-/m1/s1
InChIKeyQSDNPZGSJDEKDS-GDLZYMKVSA-N
MW643.79 g/mol
LogP5.12
Rot. Bonds10

About tert-butyl N-[4-[[(3R)-1-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate

tert-butyl N-[4-[[(3R)-1-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate (PubChem CID 22877466) has the molecular formula C36H45N5O6 and a molecular weight of 643.79 g/mol. Its IUPAC name is tert-butyl N-[4-[[(3R)-1-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[(3R)-1-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate
PubChem CID22877466
Molecular FormulaC36H45N5O6
Molecular Weight643.79 g/mol
Exact Mass643.34
IUPAC Nametert-butyl N-[4-[[(3R)-1-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate
SMILESCC(C)(CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3NC(=O)NCCO)cc2)C1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C36H45N5O6/c1-35(2,3)47-34(46)40-36(4,5)22-31(43)38-29-19-18-26-10-6-9-13-30(26)41(32(29)44)23-24-14-16-25(17-15-24)27-11-7-8-12-28(27)39-33(45)37-20-21-42/h6-17,29,42H,18-23H2,1-5H3,(H,38,43)(H,40,46)(H2,37,39,45)/t29-/m1/s1
InChIKeyQSDNPZGSJDEKDS-GDLZYMKVSA-N
XLogP5.12
TPSA149.10 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.79
LogP ≤ 55.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[4-[[(3R)-1-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[4-[[(3R)-1-[[4-[2-(methoxycarbonylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate
CID 22850224
tert-butyl N-[2-methyl-4-[[(3R)-1-[[4-[2-(methylcarbamothioylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-oxobutan-2-yl]carbamate
CID 22850229
tert-butyl N-[4-[[1-[[4-(2-carbamoylphenyl)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate
CID 19025556
3-(1-benzofuran-2-ylmethylamino)-N-[(3R)-1-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide
CID 22854442
benzyl N-[4-[[(3R)-1-[[4-[2-[2-(2-hydroxyethylamino)-2-oxoethyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate
CID 139643204
(5S)-2-amino-5,6-dihydroxy-N-[(3R)-1-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3,3-dimethylhexanamide
CID 70191727
tert-butyl N-[2-methyl-4-[[(3R)-1-[[4-[2-[1-(4-methylphenyl)sulfonylimidazol-2-yl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-oxobutan-2-yl]carbamate
CID 54533390
N-[(3R)-1-[[4-[2-(carbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide
CID 22850171
tert-butyl 2-[4-[[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoate
CID 67811559
benzyl N-[2-methyl-4-oxo-4-[[2-oxo-1-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butan-2-yl]carbamate
CID 19766191
methyl N-[[2-[4-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methyl]carbamate
CID 22877303
benzyl N-[4-[[(3R)-1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate
CID 18651463

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(3R)-1-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[[(3R)-1-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate (CID 22877466) is tert-butyl N-[4-[[(3R)-1-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[(3R)-1-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[(3R)-1-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate is CC(C)(CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3NC(=O)NCCO)cc2)C1=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[[(3R)-1-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate?
The InChIKey is QSDNPZGSJDEKDS-GDLZYMKVSA-N. The full InChI is InChI=1S/C36H45N5O6/c1-35(2,3)47-34(46)40-36(4,5)22-31(43)38-29-19-18-26-10-6-9-13-30(26)41(32(29)44)23-24-14-16-25(17-15-24)27-11-7-8-12-28(27)39-33(45)37-20-21-42/h6-17,29,42H,18-23H2,1-5H3,(H,38,43)(H,40,46)(H2,37,39,45)/t29-/m1/s1.
What are the key properties of tert-butyl N-[4-[[(3R)-1-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate?
tert-butyl N-[4-[[(3R)-1-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate has a molecular weight of 643.79 g/mol, XLogP of 5.12, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[(3R)-1-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 22877466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).