[[1-(3-fluorophenyl)cyclopropyl]-phenylmethyl] N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C34H41FN4O6 — CID 167455481

About [[1-(3-fluorophenyl)cyclopropyl]-phenylmethyl] N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

[[1-(3-fluorophenyl)cyclopropyl]-phenylmethyl] N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 167455481) has the molecular formula C34H41FN4O6 and a molecular weight of 620.72 g/mol. Its IUPAC name is [[1-(3-fluorophenyl)cyclopropyl]-phenylmethyl] N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: [[1-(3-fluorophenyl)cyclopropyl]-phenylmethyl] N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 167455481
• Molecular Formula: C34H41FN4O6
• Molecular Weight: 620.72 g/mol
• Exact Mass: 620.30
• IUPAC Name: [[1-(3-fluorophenyl)cyclopropyl]-phenylmethyl] N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CC(C)CC(NC(=O)OC(c1ccccc1)C1(c2cccc(F)c2)CC1)C(=O)NC(CC1CCNC1=O)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C34H41FN4O6/c1-20(2)17-27(31(42)38-26(18-22-13-16-36-30(22)41)28(40)32(43)37-25-11-12-25)39-33(44)45-29(21-7-4-3-5-8-21)34(14-15-34)23-9-6-10-24(35)19-23/h3-10,19-20,22,25-27,29H,11-18H2,1-2H3,(H,36,41)(H,37,43)(H,38,42)(H,39,44)
• InChIKey: OZZRDXBBQMYAOZ-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 142.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.72
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[1-(3-fluorophenyl)cyclopropyl]-phenylmethyl] N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of [[1-(3-fluorophenyl)cyclopropyl]-phenylmethyl] N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 167455481) is [[1-(3-fluorophenyl)cyclopropyl]-phenylmethyl] N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for [[1-(3-fluorophenyl)cyclopropyl]-phenylmethyl] N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for [[1-(3-fluorophenyl)cyclopropyl]-phenylmethyl] N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)CC(NC(=O)OC(c1ccccc1)C1(c2cccc(F)c2)CC1)C(=O)NC(CC1CCNC1=O)C(=O)C(=O)NC1CC1.

What is the InChIKey of [[1-(3-fluorophenyl)cyclopropyl]-phenylmethyl] N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is OZZRDXBBQMYAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41FN4O6/c1-20(2)17-27(31(42)38-26(18-22-13-16-36-30(22)41)28(40)32(43)37-25-11-12-25)39-33(44)45-29(21-7-4-3-5-8-21)34(14-15-34)23-9-6-10-24(35)19-23/h3-10,19-20,22,25-27,29H,11-18H2,1-2H3,(H,36,41)(H,37,43)(H,38,42)(H,39,44).

What are the key properties of [[1-(3-fluorophenyl)cyclopropyl]-phenylmethyl] N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

[[1-(3-fluorophenyl)cyclopropyl]-phenylmethyl] N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 620.72 g/mol, XLogP of 3.60, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[1-(3-fluorophenyl)cyclopropyl]-phenylmethyl] N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 167455481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).