1-[[(2R,5R)-5-ethyl-2-hydroxy-1,2,3,5-tetrahydro-4,1-benzoxazepin-7-yl]methyl]-3-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea

C26H34N4O4S — CID 131980742

About 1-[[(2R,5R)-5-ethyl-2-hydroxy-1,2,3,5-tetrahydro-4,1-benzoxazepin-7-yl]methyl]-3-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea

1-[[(2R,5R)-5-ethyl-2-hydroxy-1,2,3,5-tetrahydro-4,1-benzoxazepin-7-yl]methyl]-3-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea (PubChem CID 131980742) has the molecular formula C26H34N4O4S and a molecular weight of 498.65 g/mol. Its IUPAC name is 1-[[(2R,5R)-5-ethyl-2-hydroxy-1,2,3,5-tetrahydro-4,1-benzoxazepin-7-yl]methyl]-3-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea.

Molecular Properties

• Compound Name: 1-[[(2R,5R)-5-ethyl-2-hydroxy-1,2,3,5-tetrahydro-4,1-benzoxazepin-7-yl]methyl]-3-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea
• PubChem CID: 131980742
• Molecular Formula: C26H34N4O4S
• Molecular Weight: 498.65 g/mol
• Exact Mass: 498.23
• IUPAC Name: 1-[[(2R,5R)-5-ethyl-2-hydroxy-1,2,3,5-tetrahydro-4,1-benzoxazepin-7-yl]methyl]-3-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea
• SMILES: CC[C@H]1OC[C@@H](O)Nc2ccc(CNC(=O)NCC(=O)N3CCC[C@@H]3c3ccccc3SC)cc21
• InChI: InChI=1S/C26H34N4O4S/c1-3-22-19-13-17(10-11-20(19)29-24(31)16-34-22)14-27-26(33)28-15-25(32)30-12-6-8-21(30)18-7-4-5-9-23(18)35-2/h4-5,7,9-11,13,21-22,24,29,31H,3,6,8,12,14-16H2,1-2H3,(H2,27,28,33)/t21-,22-,24-/m1/s1
• InChIKey: ACFMMNUIMDBODU-CQOQZXRMSA-N
• XLogP: 3.78
• TPSA: 102.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.65
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,5R)-5-ethyl-2-hydroxy-1,2,3,5-tetrahydro-4,1-benzoxazepin-7-yl]methyl]-3-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea?

The IUPAC name of 1-[[(2R,5R)-5-ethyl-2-hydroxy-1,2,3,5-tetrahydro-4,1-benzoxazepin-7-yl]methyl]-3-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea (CID 131980742) is 1-[[(2R,5R)-5-ethyl-2-hydroxy-1,2,3,5-tetrahydro-4,1-benzoxazepin-7-yl]methyl]-3-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea.

What is the SMILES notation for 1-[[(2R,5R)-5-ethyl-2-hydroxy-1,2,3,5-tetrahydro-4,1-benzoxazepin-7-yl]methyl]-3-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea?

The canonical SMILES for 1-[[(2R,5R)-5-ethyl-2-hydroxy-1,2,3,5-tetrahydro-4,1-benzoxazepin-7-yl]methyl]-3-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea is CC[C@H]1OC[C@@H](O)Nc2ccc(CNC(=O)NCC(=O)N3CCC[C@@H]3c3ccccc3SC)cc21.

What is the InChIKey of 1-[[(2R,5R)-5-ethyl-2-hydroxy-1,2,3,5-tetrahydro-4,1-benzoxazepin-7-yl]methyl]-3-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea?

The InChIKey is ACFMMNUIMDBODU-CQOQZXRMSA-N. The full InChI is InChI=1S/C26H34N4O4S/c1-3-22-19-13-17(10-11-20(19)29-24(31)16-34-22)14-27-26(33)28-15-25(32)30-12-6-8-21(30)18-7-4-5-9-23(18)35-2/h4-5,7,9-11,13,21-22,24,29,31H,3,6,8,12,14-16H2,1-2H3,(H2,27,28,33)/t21-,22-,24-/m1/s1.

What are the key properties of 1-[[(2R,5R)-5-ethyl-2-hydroxy-1,2,3,5-tetrahydro-4,1-benzoxazepin-7-yl]methyl]-3-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea?

1-[[(2R,5R)-5-ethyl-2-hydroxy-1,2,3,5-tetrahydro-4,1-benzoxazepin-7-yl]methyl]-3-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea has a molecular weight of 498.65 g/mol, XLogP of 3.78, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2R,5R)-5-ethyl-2-hydroxy-1,2,3,5-tetrahydro-4,1-benzoxazepin-7-yl]methyl]-3-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea is sourced from PubChem (CID 131980742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).