5-[[(6aR,8R)-2-(4-methylsulfanylphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]amino]-3,3-dimethyl-5-oxopentanoic acid

C26H29N3O5S — CID 163132409

About 5-[[(6aR,8R)-2-(4-methylsulfanylphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]amino]-3,3-dimethyl-5-oxopentanoic acid

5-[[(6aR,8R)-2-(4-methylsulfanylphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]amino]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 163132409) has the molecular formula C26H29N3O5S and a molecular weight of 495.60 g/mol. Its IUPAC name is 5-[[(6aR,8R)-2-(4-methylsulfanylphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]amino]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[(6aR,8R)-2-(4-methylsulfanylphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
• PubChem CID: 163132409
• Molecular Formula: C26H29N3O5S
• Molecular Weight: 495.60 g/mol
• Exact Mass: 495.18
• IUPAC Name: 5-[[(6aR,8R)-2-(4-methylsulfanylphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
• SMILES: CSc1ccc(-c2ccc3c(c2)C(=O)N2C[C@H](NC(=O)CC(C)(C)CC(=O)O)C[C@@H]2C(=O)N3)cc1
• InChI: InChI=1S/C26H29N3O5S/c1-26(2,13-23(31)32)12-22(30)27-17-11-21-24(33)28-20-9-6-16(10-19(20)25(34)29(21)14-17)15-4-7-18(35-3)8-5-15/h4-10,17,21H,11-14H2,1-3H3,(H,27,30)(H,28,33)(H,31,32)/t17-,21-/m1/s1
• InChIKey: GQHJVHDGYGGOIR-DYESRHJHSA-N
• XLogP: 3.62
• TPSA: 115.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.60
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[[(6aR,8R)-2-(4-methylsulfanylphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]amino]-3,3-dimethyl-5-oxopentanoic acid?

The IUPAC name of 5-[[(6aR,8R)-2-(4-methylsulfanylphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]amino]-3,3-dimethyl-5-oxopentanoic acid (CID 163132409) is 5-[[(6aR,8R)-2-(4-methylsulfanylphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]amino]-3,3-dimethyl-5-oxopentanoic acid.

What is the SMILES notation for 5-[[(6aR,8R)-2-(4-methylsulfanylphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]amino]-3,3-dimethyl-5-oxopentanoic acid?

The canonical SMILES for 5-[[(6aR,8R)-2-(4-methylsulfanylphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]amino]-3,3-dimethyl-5-oxopentanoic acid is CSc1ccc(-c2ccc3c(c2)C(=O)N2C[C@H](NC(=O)CC(C)(C)CC(=O)O)C[C@@H]2C(=O)N3)cc1.

What is the InChIKey of 5-[[(6aR,8R)-2-(4-methylsulfanylphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]amino]-3,3-dimethyl-5-oxopentanoic acid?

The InChIKey is GQHJVHDGYGGOIR-DYESRHJHSA-N. The full InChI is InChI=1S/C26H29N3O5S/c1-26(2,13-23(31)32)12-22(30)27-17-11-21-24(33)28-20-9-6-16(10-19(20)25(34)29(21)14-17)15-4-7-18(35-3)8-5-15/h4-10,17,21H,11-14H2,1-3H3,(H,27,30)(H,28,33)(H,31,32)/t17-,21-/m1/s1.

What are the key properties of 5-[[(6aR,8R)-2-(4-methylsulfanylphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]amino]-3,3-dimethyl-5-oxopentanoic acid?

5-[[(6aR,8R)-2-(4-methylsulfanylphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]amino]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 495.60 g/mol, XLogP of 3.62, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(6aR,8R)-2-(4-methylsulfanylphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]amino]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 163132409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).