(2S)-N-[1,5-bis(3,3-dimethylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide

C32H42F2N4O4 — CID 142643606

About (2S)-N-[1,5-bis(3,3-dimethylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide

(2S)-N-[1,5-bis(3,3-dimethylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide (PubChem CID 142643606) has the molecular formula C32H42F2N4O4 and a molecular weight of 584.71 g/mol. Its IUPAC name is (2S)-N-[1,5-bis(3,3-dimethylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[1,5-bis(3,3-dimethylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide
• PubChem CID: 142643606
• Molecular Formula: C32H42F2N4O4
• Molecular Weight: 584.71 g/mol
• Exact Mass: 584.32
• IUPAC Name: (2S)-N-[1,5-bis(3,3-dimethylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide
• SMILES: C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1C(=O)N(CCC(C)(C)C)c2ccccc2N(CCC(C)(C)C)C1=O
• InChI: InChI=1S/C32H42F2N4O4/c1-20(35-26(39)18-21-16-22(33)19-23(34)17-21)28(40)36-27-29(41)37(14-12-31(2,3)4)24-10-8-9-11-25(24)38(30(27)42)15-13-32(5,6)7/h8-11,16-17,19-20,27H,12-15,18H2,1-7H3,(H,35,39)(H,36,40)/t20-/m0/s1
• InChIKey: OSDKMZZZUISZFS-FQEVSTJZSA-N
• XLogP: 4.75
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.71
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1,5-bis(3,3-dimethylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide?

The IUPAC name of (2S)-N-[1,5-bis(3,3-dimethylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide (CID 142643606) is (2S)-N-[1,5-bis(3,3-dimethylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide.

What is the SMILES notation for (2S)-N-[1,5-bis(3,3-dimethylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide?

The canonical SMILES for (2S)-N-[1,5-bis(3,3-dimethylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide is C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1C(=O)N(CCC(C)(C)C)c2ccccc2N(CCC(C)(C)C)C1=O.

What is the InChIKey of (2S)-N-[1,5-bis(3,3-dimethylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide?

The InChIKey is OSDKMZZZUISZFS-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H42F2N4O4/c1-20(35-26(39)18-21-16-22(33)19-23(34)17-21)28(40)36-27-29(41)37(14-12-31(2,3)4)24-10-8-9-11-25(24)38(30(27)42)15-13-32(5,6)7/h8-11,16-17,19-20,27H,12-15,18H2,1-7H3,(H,35,39)(H,36,40)/t20-/m0/s1.

What are the key properties of (2S)-N-[1,5-bis(3,3-dimethylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide?

(2S)-N-[1,5-bis(3,3-dimethylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide has a molecular weight of 584.71 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1,5-bis(3,3-dimethylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide is sourced from PubChem (CID 142643606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).