benzyl N-[4-[(2S,4S)-2-(tert-butylcarbamoyl)-4-phenylmethoxypyrrolidin-1-yl]-3,4-dioxo-1-phenylbutan-2-yl]carbamate

C34H39N3O6 — CID 10507564

About benzyl N-[4-[(2S,4S)-2-(tert-butylcarbamoyl)-4-phenylmethoxypyrrolidin-1-yl]-3,4-dioxo-1-phenylbutan-2-yl]carbamate

benzyl N-[4-[(2S,4S)-2-(tert-butylcarbamoyl)-4-phenylmethoxypyrrolidin-1-yl]-3,4-dioxo-1-phenylbutan-2-yl]carbamate (PubChem CID 10507564) has the molecular formula C34H39N3O6 and a molecular weight of 585.70 g/mol. Its IUPAC name is benzyl N-[4-[(2S,4S)-2-(tert-butylcarbamoyl)-4-phenylmethoxypyrrolidin-1-yl]-3,4-dioxo-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[4-[(2S,4S)-2-(tert-butylcarbamoyl)-4-phenylmethoxypyrrolidin-1-yl]-3,4-dioxo-1-phenylbutan-2-yl]carbamate
• PubChem CID: 10507564
• Molecular Formula: C34H39N3O6
• Molecular Weight: 585.70 g/mol
• Exact Mass: 585.28
• IUPAC Name: benzyl N-[4-[(2S,4S)-2-(tert-butylcarbamoyl)-4-phenylmethoxypyrrolidin-1-yl]-3,4-dioxo-1-phenylbutan-2-yl]carbamate
• SMILES: CC(C)(C)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)C(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C34H39N3O6/c1-34(2,3)36-31(39)29-20-27(42-22-25-15-9-5-10-16-25)21-37(29)32(40)30(38)28(19-24-13-7-4-8-14-24)35-33(41)43-23-26-17-11-6-12-18-26/h4-18,27-29H,19-23H2,1-3H3,(H,35,41)(H,36,39)/t27-,28?,29-/m0/s1
• InChIKey: JUZCPARXOSSUPV-QBGWAWDMSA-N
• XLogP: 4.19
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.70
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
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 benzyl N-[4-[(2S,4S)-2-(tert-butylcarbamoyl)-4-phenylmethoxypyrrolidin-1-yl]-3,4-dioxo-1-phenylbutan-2-yl]carbamate?

The IUPAC name of benzyl N-[4-[(2S,4S)-2-(tert-butylcarbamoyl)-4-phenylmethoxypyrrolidin-1-yl]-3,4-dioxo-1-phenylbutan-2-yl]carbamate (CID 10507564) is benzyl N-[4-[(2S,4S)-2-(tert-butylcarbamoyl)-4-phenylmethoxypyrrolidin-1-yl]-3,4-dioxo-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[4-[(2S,4S)-2-(tert-butylcarbamoyl)-4-phenylmethoxypyrrolidin-1-yl]-3,4-dioxo-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for benzyl N-[4-[(2S,4S)-2-(tert-butylcarbamoyl)-4-phenylmethoxypyrrolidin-1-yl]-3,4-dioxo-1-phenylbutan-2-yl]carbamate is CC(C)(C)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)C(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[4-[(2S,4S)-2-(tert-butylcarbamoyl)-4-phenylmethoxypyrrolidin-1-yl]-3,4-dioxo-1-phenylbutan-2-yl]carbamate?

The InChIKey is JUZCPARXOSSUPV-QBGWAWDMSA-N. The full InChI is InChI=1S/C34H39N3O6/c1-34(2,3)36-31(39)29-20-27(42-22-25-15-9-5-10-16-25)21-37(29)32(40)30(38)28(19-24-13-7-4-8-14-24)35-33(41)43-23-26-17-11-6-12-18-26/h4-18,27-29H,19-23H2,1-3H3,(H,35,41)(H,36,39)/t27-,28?,29-/m0/s1.

What are the key properties of benzyl N-[4-[(2S,4S)-2-(tert-butylcarbamoyl)-4-phenylmethoxypyrrolidin-1-yl]-3,4-dioxo-1-phenylbutan-2-yl]carbamate?

benzyl N-[4-[(2S,4S)-2-(tert-butylcarbamoyl)-4-phenylmethoxypyrrolidin-1-yl]-3,4-dioxo-1-phenylbutan-2-yl]carbamate has a molecular weight of 585.70 g/mol, XLogP of 4.19, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[4-[(2S,4S)-2-(tert-butylcarbamoyl)-4-phenylmethoxypyrrolidin-1-yl]-3,4-dioxo-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 10507564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).