tert-butyl 2-[4-[[3-[[3-methyl-3-[[(2R)-2-phenylmethoxypropyl]amino]butanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoate

C43H51N3O5 — CID 67789421

IUPACtert-butyl 2-[4-[[3-[[3-methyl-3-[[(2R)-2-phenylmethoxypropyl]amino]butanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoate
SMILESC[C@H](CNC(C)(C)CC(=O)NC1CCc2ccccc2N(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)C1=O)OCc1ccccc1
InChIInChI=1S/C43H51N3O5/c1-30(50-29-32-14-8-7-9-15-32)27-44-43(5,6)26-39(47)45-37-25-24-34-16-10-13-19-38(34)46(40(37)48)28-31-20-22-33(23-21-31)35-17-11-12-18-36(35)41(49)51-42(2,3)4/h7-23,30,37,44H,24-29H2,1-6H3,(H,45,47)/t30-,37?/m1/s1
InChIKeyFWYNLECSWYDDGP-XNAWBMTISA-N
MW689.90 g/mol
LogP7.64
Rot. Bonds13

About tert-butyl 2-[4-[[3-[[3-methyl-3-[[(2R)-2-phenylmethoxypropyl]amino]butanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoate

tert-butyl 2-[4-[[3-[[3-methyl-3-[[(2R)-2-phenylmethoxypropyl]amino]butanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoate (PubChem CID 67789421) has the molecular formula C43H51N3O5 and a molecular weight of 689.90 g/mol. Its IUPAC name is tert-butyl 2-[4-[[3-[[3-methyl-3-[[(2R)-2-phenylmethoxypropyl]amino]butanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[3-[[3-methyl-3-[[(2R)-2-phenylmethoxypropyl]amino]butanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoate
PubChem CID67789421
Molecular FormulaC43H51N3O5
Molecular Weight689.90 g/mol
Exact Mass689.38
IUPAC Nametert-butyl 2-[4-[[3-[[3-methyl-3-[[(2R)-2-phenylmethoxypropyl]amino]butanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoate
SMILESC[C@H](CNC(C)(C)CC(=O)NC1CCc2ccccc2N(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)C1=O)OCc1ccccc1
InChIInChI=1S/C43H51N3O5/c1-30(50-29-32-14-8-7-9-15-32)27-44-43(5,6)26-39(47)45-37-25-24-34-16-10-13-19-38(34)46(40(37)48)28-31-20-22-33(23-21-31)35-17-11-12-18-36(35)41(49)51-42(2,3)4/h7-23,30,37,44H,24-29H2,1-6H3,(H,45,47)/t30-,37?/m1/s1
InChIKeyFWYNLECSWYDDGP-XNAWBMTISA-N
XLogP7.64
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.90
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[4-[[3-[[3-methyl-3-[[(2R)-2-phenylmethoxypropyl]amino]butanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoate with MolForge

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Related Compounds

3-methyl-N-[(3R)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(2-phenylmethoxypropylamino)butanamide
CID 22851549
benzyl 4-[[2-[4-[[(3R)-3-[[3-methyl-3-[[(2R)-2-phenylmethoxypropyl]amino]butanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoyl]amino]butanoate
CID 54199965
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
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
5-[[2-[4-[[(3R)-3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoyl]amino]pentanoic acid
CID 10627940
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
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
3-[[(2R)-2,3-dihydroxypropyl]amino]-3-methyl-N-[(3R)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
CID 18651344
3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3R)-2-oxo-1-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
CID 15293949
2-[4-[[(3R)-3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide
CID 15234114
3-methyl-N-[(3R)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[[(2S,3S)-2,3,4-trihydroxybutyl]amino]butanamide
CID 18651432
N-[2-[4-[[(3R)-3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]sulfonylbenzamide
CID 22854745

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[3-[[3-methyl-3-[[(2R)-2-phenylmethoxypropyl]amino]butanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoate?
The IUPAC name of tert-butyl 2-[4-[[3-[[3-methyl-3-[[(2R)-2-phenylmethoxypropyl]amino]butanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoate (CID 67789421) is tert-butyl 2-[4-[[3-[[3-methyl-3-[[(2R)-2-phenylmethoxypropyl]amino]butanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[4-[[3-[[3-methyl-3-[[(2R)-2-phenylmethoxypropyl]amino]butanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 2-[4-[[3-[[3-methyl-3-[[(2R)-2-phenylmethoxypropyl]amino]butanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoate is C[C@H](CNC(C)(C)CC(=O)NC1CCc2ccccc2N(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)C1=O)OCc1ccccc1.
What is the InChIKey of tert-butyl 2-[4-[[3-[[3-methyl-3-[[(2R)-2-phenylmethoxypropyl]amino]butanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoate?
The InChIKey is FWYNLECSWYDDGP-XNAWBMTISA-N. The full InChI is InChI=1S/C43H51N3O5/c1-30(50-29-32-14-8-7-9-15-32)27-44-43(5,6)26-39(47)45-37-25-24-34-16-10-13-19-38(34)46(40(37)48)28-31-20-22-33(23-21-31)35-17-11-12-18-36(35)41(49)51-42(2,3)4/h7-23,30,37,44H,24-29H2,1-6H3,(H,45,47)/t30-,37?/m1/s1.
What are the key properties of tert-butyl 2-[4-[[3-[[3-methyl-3-[[(2R)-2-phenylmethoxypropyl]amino]butanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoate?
tert-butyl 2-[4-[[3-[[3-methyl-3-[[(2R)-2-phenylmethoxypropyl]amino]butanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoate has a molecular weight of 689.90 g/mol, XLogP of 7.64, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[3-[[3-methyl-3-[[(2R)-2-phenylmethoxypropyl]amino]butanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 67789421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).