benzyl N-[(2S)-1-[[1-cyclohexyl-4,4-difluoro-5-(2-methylbutylamino)-3,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C30H45F2N3O5 — CID 100979465

About benzyl N-[(2S)-1-[[1-cyclohexyl-4,4-difluoro-5-(2-methylbutylamino)-3,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[[1-cyclohexyl-4,4-difluoro-5-(2-methylbutylamino)-3,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 100979465) has the molecular formula C30H45F2N3O5 and a molecular weight of 565.70 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[1-cyclohexyl-4,4-difluoro-5-(2-methylbutylamino)-3,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[1-cyclohexyl-4,4-difluoro-5-(2-methylbutylamino)-3,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 100979465
• Molecular Formula: C30H45F2N3O5
• Molecular Weight: 565.70 g/mol
• Exact Mass: 565.33
• IUPAC Name: benzyl N-[(2S)-1-[[1-cyclohexyl-4,4-difluoro-5-(2-methylbutylamino)-3,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCC(C)CNC(=O)C(F)(F)C(=O)C(CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C30H45F2N3O5/c1-5-21(4)18-33-28(38)30(31,32)26(36)24(17-22-12-8-6-9-13-22)34-27(37)25(16-20(2)3)35-29(39)40-19-23-14-10-7-11-15-23/h7,10-11,14-15,20-22,24-25H,5-6,8-9,12-13,16-19H2,1-4H3,(H,33,38)(H,34,37)(H,35,39)/t21?,24?,25-/m0/s1
• InChIKey: IMXRGDKWZXWWND-MTQWGCILSA-N
• XLogP: 5.15
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.70
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[1-cyclohexyl-4,4-difluoro-5-(2-methylbutylamino)-3,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[1-cyclohexyl-4,4-difluoro-5-(2-methylbutylamino)-3,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 100979465) is benzyl N-[(2S)-1-[[1-cyclohexyl-4,4-difluoro-5-(2-methylbutylamino)-3,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[1-cyclohexyl-4,4-difluoro-5-(2-methylbutylamino)-3,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[1-cyclohexyl-4,4-difluoro-5-(2-methylbutylamino)-3,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CCC(C)CNC(=O)C(F)(F)C(=O)C(CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(2S)-1-[[1-cyclohexyl-4,4-difluoro-5-(2-methylbutylamino)-3,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is IMXRGDKWZXWWND-MTQWGCILSA-N. The full InChI is InChI=1S/C30H45F2N3O5/c1-5-21(4)18-33-28(38)30(31,32)26(36)24(17-22-12-8-6-9-13-22)34-27(37)25(16-20(2)3)35-29(39)40-19-23-14-10-7-11-15-23/h7,10-11,14-15,20-22,24-25H,5-6,8-9,12-13,16-19H2,1-4H3,(H,33,38)(H,34,37)(H,35,39)/t21?,24?,25-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[1-cyclohexyl-4,4-difluoro-5-(2-methylbutylamino)-3,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

benzyl N-[(2S)-1-[[1-cyclohexyl-4,4-difluoro-5-(2-methylbutylamino)-3,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 565.70 g/mol, XLogP of 5.15, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[1-cyclohexyl-4,4-difluoro-5-(2-methylbutylamino)-3,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 100979465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).