benzyl N-[1-[[1-[[2-[[1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C32H42FN5O7 — CID 138480818

About benzyl N-[1-[[1-[[2-[[1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[1-[[1-[[2-[[1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 138480818) has the molecular formula C32H42FN5O7 and a molecular weight of 627.71 g/mol. Its IUPAC name is benzyl N-[1-[[1-[[2-[[1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[[1-[[2-[[1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 138480818
• Molecular Formula: C32H42FN5O7
• Molecular Weight: 627.71 g/mol
• Exact Mass: 627.31
• IUPAC Name: benzyl N-[1-[[1-[[2-[[1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCC(C)C(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(=O)NC(Cc1ccc(F)cc1)C(N)=O
• InChI: InChI=1S/C32H42FN5O7/c1-5-20(4)27(38-30(42)25(15-19(2)3)37-32(44)45-18-22-9-7-6-8-10-22)28(40)31(43)35-17-26(39)36-24(29(34)41)16-21-11-13-23(33)14-12-21/h6-14,19-20,24-25,27H,5,15-18H2,1-4H3,(H2,34,41)(H,35,43)(H,36,39)(H,37,44)(H,38,42)
• InChIKey: OOKCRDVJVGGZIW-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 185.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.71
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[1-[[2-[[1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of benzyl N-[1-[[1-[[2-[[1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 138480818) is benzyl N-[1-[[1-[[2-[[1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[1-[[1-[[2-[[1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for benzyl N-[1-[[1-[[2-[[1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CCC(C)C(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(=O)NC(Cc1ccc(F)cc1)C(N)=O.

What is the InChIKey of benzyl N-[1-[[1-[[2-[[1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is OOKCRDVJVGGZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42FN5O7/c1-5-20(4)27(38-30(42)25(15-19(2)3)37-32(44)45-18-22-9-7-6-8-10-22)28(40)31(43)35-17-26(39)36-24(29(34)41)16-21-11-13-23(33)14-12-21/h6-14,19-20,24-25,27H,5,15-18H2,1-4H3,(H2,34,41)(H,35,43)(H,36,39)(H,37,44)(H,38,42).

What are the key properties of benzyl N-[1-[[1-[[2-[[1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

benzyl N-[1-[[1-[[2-[[1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 627.71 g/mol, XLogP of 1.90, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[[1-[[2-[[1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 138480818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).