ethyl 2-[4-[(2S)-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate

C26H31N3O3S — CID 95066129

About ethyl 2-[4-[(2S)-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate

ethyl 2-[4-[(2S)-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate (PubChem CID 95066129) has the molecular formula C26H31N3O3S and a molecular weight of 465.62 g/mol. Its IUPAC name is ethyl 2-[4-[(2S)-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[(2S)-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
• PubChem CID: 95066129
• Molecular Formula: C26H31N3O3S
• Molecular Weight: 465.62 g/mol
• Exact Mass: 465.21
• IUPAC Name: ethyl 2-[4-[(2S)-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
• SMILES: CCOC(=O)CC1=CC(S[C@@H](CC)C(=O)Nc2ccc(C(C)C)cc2)=Nc2ccccc2N1
• InChI: InChI=1S/C26H31N3O3S/c1-5-23(26(31)28-19-13-11-18(12-14-19)17(3)4)33-24-15-20(16-25(30)32-6-2)27-21-9-7-8-10-22(21)29-24/h7-15,17,23,27H,5-6,16H2,1-4H3,(H,28,31)/t23-/m0/s1
• InChIKey: SVNDKGHKILIFDL-QHCPKHFHSA-N
• XLogP: 6.25
• TPSA: 79.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.62
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2S)-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate?

The IUPAC name of ethyl 2-[4-[(2S)-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate (CID 95066129) is ethyl 2-[4-[(2S)-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate.

What is the SMILES notation for ethyl 2-[4-[(2S)-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate?

The canonical SMILES for ethyl 2-[4-[(2S)-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate is CCOC(=O)CC1=CC(S[C@@H](CC)C(=O)Nc2ccc(C(C)C)cc2)=Nc2ccccc2N1.

What is the InChIKey of ethyl 2-[4-[(2S)-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate?

The InChIKey is SVNDKGHKILIFDL-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H31N3O3S/c1-5-23(26(31)28-19-13-11-18(12-14-19)17(3)4)33-24-15-20(16-25(30)32-6-2)27-21-9-7-8-10-22(21)29-24/h7-15,17,23,27H,5-6,16H2,1-4H3,(H,28,31)/t23-/m0/s1.

What are the key properties of ethyl 2-[4-[(2S)-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate?

ethyl 2-[4-[(2S)-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate has a molecular weight of 465.62 g/mol, XLogP of 6.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(2S)-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate is sourced from PubChem (CID 95066129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).