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

C38H45N5O6 — CID 22854394

About 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

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 (PubChem CID 22854394) has the molecular formula C38H45N5O6 and a molecular weight of 667.81 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 22854394
• Molecular Formula: C38H45N5O6
• Molecular Weight: 667.81 g/mol
• Exact Mass: 667.34
• IUPAC Name: 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
• SMILES: COc1ccc2c(c1)CC[C@@H](NC(=O)CC(C)(C)NCc1ccco1)C(=O)N2Cc1ccc(-c2ccccc2CNC(=O)NCCO)cc1
• InChI: InChI=1S/C38H45N5O6/c1-38(2,41-24-31-8-6-20-49-31)22-35(45)42-33-16-14-28-21-30(48-3)15-17-34(28)43(36(33)46)25-26-10-12-27(13-11-26)32-9-5-4-7-29(32)23-40-37(47)39-18-19-44/h4-13,15,17,20-21,33,41,44H,14,16,18-19,22-25H2,1-3H3,(H,42,45)(H2,39,40,47)/t33-/m1/s1
• InChIKey: WLLSUSYHYSIJQZ-MGBGTMOVSA-N
• XLogP: 4.67
• TPSA: 145.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.81
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccc2c(c1)CC[C@@H](NC(=O)CC(C)(C)NCc1ccco1)C(=O)N2Cc1ccc(-c2ccccc2CNC(=O)NCCO)cc1.

What is the InChIKey of 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?

The InChIKey is WLLSUSYHYSIJQZ-MGBGTMOVSA-N. The full InChI is InChI=1S/C38H45N5O6/c1-38(2,41-24-31-8-6-20-49-31)22-35(45)42-33-16-14-28-21-30(48-3)15-17-34(28)43(36(33)46)25-26-10-12-27(13-11-26)32-9-5-4-7-29(32)23-40-37(47)39-18-19-44/h4-13,15,17,20-21,33,41,44H,14,16,18-19,22-25H2,1-3H3,(H,42,45)(H2,39,40,47)/t33-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 667.81 g/mol, XLogP of 4.67, 14 rotatable bonds, 5 hydrogen bond donors, and 7 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]-7-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide is sourced from PubChem (CID 22854394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).