3-(furan-2-ylmethylamino)-N-[(3R)-1-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide

C38H42F3N5O5 — CID 22854396

IUPAC3-(furan-2-ylmethylamino)-N-[(3R)-1-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide
SMILESCC(C)(CC(=O)N[C@@H]1CCc2cc(C(F)(F)F)ccc2N(Cc2ccc(-c3ccccc3CNC(=O)NCCO)cc2)C1=O)NCc1ccco1
InChIInChI=1S/C38H42F3N5O5/c1-37(2,44-23-30-7-5-19-51-30)21-34(48)45-32-15-13-27-20-29(38(39,40)41)14-16-33(27)46(35(32)49)24-25-9-11-26(12-10-25)31-8-4-3-6-28(31)22-43-36(50)42-17-18-47/h3-12,14,16,19-20,32,44,47H,13,15,17-18,21-24H2,1-2H3,(H,45,48)(H2,42,43,50)/t32-/m1/s1
InChIKeyHFTJOVRTPORALY-JGCGQSQUSA-N
MW705.78 g/mol
LogP5.68
Rot. Bonds13

About 3-(furan-2-ylmethylamino)-N-[(3R)-1-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide

3-(furan-2-ylmethylamino)-N-[(3R)-1-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide (PubChem CID 22854396) has the molecular formula C38H42F3N5O5 and a molecular weight of 705.78 g/mol. Its IUPAC name is 3-(furan-2-ylmethylamino)-N-[(3R)-1-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide.

Molecular Properties

Compound Name3-(furan-2-ylmethylamino)-N-[(3R)-1-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide
PubChem CID22854396
Molecular FormulaC38H42F3N5O5
Molecular Weight705.78 g/mol
Exact Mass705.31
IUPAC Name3-(furan-2-ylmethylamino)-N-[(3R)-1-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide
SMILESCC(C)(CC(=O)N[C@@H]1CCc2cc(C(F)(F)F)ccc2N(Cc2ccc(-c3ccccc3CNC(=O)NCCO)cc2)C1=O)NCc1ccco1
InChIInChI=1S/C38H42F3N5O5/c1-37(2,44-23-30-7-5-19-51-30)21-34(48)45-32-15-13-27-20-29(38(39,40)41)14-16-33(27)46(35(32)49)24-25-9-11-26(12-10-25)31-8-4-3-6-28(31)22-43-36(50)42-17-18-47/h3-12,14,16,19-20,32,44,47H,13,15,17-18,21-24H2,1-2H3,(H,45,48)(H2,42,43,50)/t32-/m1/s1
InChIKeyHFTJOVRTPORALY-JGCGQSQUSA-N
XLogP5.68
TPSA135.94 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.78
LogP ≤ 55.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 3-(furan-2-ylmethylamino)-N-[(3R)-1-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide with MolForge

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Related Compounds

3-(furan-2-ylmethylamino)-N-[(3R)-1-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-7-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide
CID 22854394
2-[4-[[(3R)-3-[[3-(furan-2-ylmethylamino)-3-methylbutanoyl]amino]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide
CID 67780273
3-(furan-2-ylmethylamino)-3-methyl-N-[(3R)-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-7-methylsulfanyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
CID 22854400
2-amino-N-[(3R)-1-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylpropanamide
CID 22877258
N-[(3R)-1-[[4-[2-(2-amino-2-oxoethyl)phenyl]phenyl]methyl]-7-fluoro-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(furan-2-ylmethylamino)-3-methylbutanamide
CID 139715717
N-[(3R)-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide
CID 70190769
2-amino-2-methyl-N-[(3R)-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide
CID 22877263
N-[(3R)-1-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide
CID 70191455
2-amino-N-[(3R)-1-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylpropanamide
CID 22877250
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
3-amino-N-[(3R)-5-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1H-benzo[g][1]benzazepin-3-yl]-3-methylbutanamide
CID 20641383
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

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethylamino)-N-[(3R)-1-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide?
The IUPAC name of 3-(furan-2-ylmethylamino)-N-[(3R)-1-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide (CID 22854396) is 3-(furan-2-ylmethylamino)-N-[(3R)-1-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide.
What is the SMILES notation for 3-(furan-2-ylmethylamino)-N-[(3R)-1-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide?
The canonical SMILES for 3-(furan-2-ylmethylamino)-N-[(3R)-1-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide is CC(C)(CC(=O)N[C@@H]1CCc2cc(C(F)(F)F)ccc2N(Cc2ccc(-c3ccccc3CNC(=O)NCCO)cc2)C1=O)NCc1ccco1.
What is the InChIKey of 3-(furan-2-ylmethylamino)-N-[(3R)-1-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide?
The InChIKey is HFTJOVRTPORALY-JGCGQSQUSA-N. The full InChI is InChI=1S/C38H42F3N5O5/c1-37(2,44-23-30-7-5-19-51-30)21-34(48)45-32-15-13-27-20-29(38(39,40)41)14-16-33(27)46(35(32)49)24-25-9-11-26(12-10-25)31-8-4-3-6-28(31)22-43-36(50)42-17-18-47/h3-12,14,16,19-20,32,44,47H,13,15,17-18,21-24H2,1-2H3,(H,45,48)(H2,42,43,50)/t32-/m1/s1.
What are the key properties of 3-(furan-2-ylmethylamino)-N-[(3R)-1-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide?
3-(furan-2-ylmethylamino)-N-[(3R)-1-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide has a molecular weight of 705.78 g/mol, XLogP of 5.68, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethylamino)-N-[(3R)-1-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide is sourced from PubChem (CID 22854396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).