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

C37H43N5O4S — CID 22854400

About 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

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 (PubChem CID 22854400) has the molecular formula C37H43N5O4S and a molecular weight of 653.85 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 22854400
• Molecular Formula: C37H43N5O4S
• Molecular Weight: 653.85 g/mol
• Exact Mass: 653.30
• IUPAC Name: 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
• SMILES: CNC(=O)NCc1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)CC(C)(C)NCc3ccco3)CCc3cc(SC)ccc32)cc1
• InChI: InChI=1S/C37H43N5O4S/c1-37(2,40-23-29-9-7-19-46-29)21-34(43)41-32-17-15-27-20-30(47-4)16-18-33(27)42(35(32)44)24-25-11-13-26(14-12-25)31-10-6-5-8-28(31)22-39-36(45)38-3/h5-14,16,18-20,32,40H,15,17,21-24H2,1-4H3,(H,41,43)(H2,38,39,45)/t32-/m1/s1
• InChIKey: WLQZMCPQTLYKRG-JGCGQSQUSA-N
• XLogP: 6.02
• TPSA: 115.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.85
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CNC(=O)NCc1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)CC(C)(C)NCc3ccco3)CCc3cc(SC)ccc32)cc1.

What is the InChIKey of 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?

The InChIKey is WLQZMCPQTLYKRG-JGCGQSQUSA-N. The full InChI is InChI=1S/C37H43N5O4S/c1-37(2,40-23-29-9-7-19-46-29)21-34(43)41-32-17-15-27-20-30(47-4)16-18-33(27)42(35(32)44)24-25-11-13-26(14-12-25)31-10-6-5-8-28(31)22-39-36(45)38-3/h5-14,16,18-20,32,40H,15,17,21-24H2,1-4H3,(H,41,43)(H2,38,39,45)/t32-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 653.85 g/mol, XLogP of 6.02, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 22854400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).