2-[5-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-6-methylsulfanyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide

C36H43N5O6S — CID 18657996

About 2-[5-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-6-methylsulfanyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide

2-[5-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-6-methylsulfanyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide (PubChem CID 18657996) has the molecular formula C36H43N5O6S and a molecular weight of 673.84 g/mol. Its IUPAC name is 2-[5-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-6-methylsulfanyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide.

Molecular Properties

• Compound Name: 2-[5-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-6-methylsulfanyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide
• PubChem CID: 18657996
• Molecular Formula: C36H43N5O6S
• Molecular Weight: 673.84 g/mol
• Exact Mass: 673.29
• IUPAC Name: 2-[5-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-6-methylsulfanyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide
• SMILES: CCNC(=O)c1ccccc1-c1nc2cc(CN3C(=O)[C@H](NC(=O)CC(C)(C)NC[C@H](O)CO)CCc4c(SC)cccc43)ccc2o1
• InChI: InChI=1S/C36H43N5O6S/c1-5-37-33(45)24-9-6-7-10-25(24)34-40-28-17-22(13-16-30(28)47-34)20-41-29-11-8-12-31(48-4)26(29)14-15-27(35(41)46)39-32(44)18-36(2,3)38-19-23(43)21-42/h6-13,16-17,23,27,38,42-43H,5,14-15,18-21H2,1-4H3,(H,37,45)(H,39,44)/t23-,27+/m0/s1
• InChIKey: GSHRPRNTNBKDMC-WNCULLNHSA-N
• XLogP: 4.04
• TPSA: 157.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.84
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-6-methylsulfanyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide?

The IUPAC name of 2-[5-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-6-methylsulfanyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide (CID 18657996) is 2-[5-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-6-methylsulfanyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide.

What is the SMILES notation for 2-[5-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-6-methylsulfanyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide?

The canonical SMILES for 2-[5-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-6-methylsulfanyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide is CCNC(=O)c1ccccc1-c1nc2cc(CN3C(=O)[C@H](NC(=O)CC(C)(C)NC[C@H](O)CO)CCc4c(SC)cccc43)ccc2o1.

What is the InChIKey of 2-[5-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-6-methylsulfanyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide?

The InChIKey is GSHRPRNTNBKDMC-WNCULLNHSA-N. The full InChI is InChI=1S/C36H43N5O6S/c1-5-37-33(45)24-9-6-7-10-25(24)34-40-28-17-22(13-16-30(28)47-34)20-41-29-11-8-12-31(48-4)26(29)14-15-27(35(41)46)39-32(44)18-36(2,3)38-19-23(43)21-42/h6-13,16-17,23,27,38,42-43H,5,14-15,18-21H2,1-4H3,(H,37,45)(H,39,44)/t23-,27+/m0/s1.

What are the key properties of 2-[5-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-6-methylsulfanyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide?

2-[5-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-6-methylsulfanyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide has a molecular weight of 673.84 g/mol, XLogP of 4.04, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-6-methylsulfanyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide is sourced from PubChem (CID 18657996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).