benzyl N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]carbamate

C34H46N4O7 — CID 506713

About benzyl N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]carbamate (PubChem CID 506713) has the molecular formula C34H46N4O7 and a molecular weight of 622.76 g/mol. Its IUPAC name is benzyl N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]carbamate
• PubChem CID: 506713
• Molecular Formula: C34H46N4O7
• Molecular Weight: 622.76 g/mol
• Exact Mass: 622.34
• IUPAC Name: benzyl N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]carbamate
• SMILES: CC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C
• InChI: InChI=1S/C34H46N4O7/c1-6-26(19-39)35-31(40)28-17-27(44-20-24-13-9-7-10-14-24)18-38(28)33(42)30(23(4)5)36-32(41)29(22(2)3)37-34(43)45-21-25-15-11-8-12-16-25/h7-16,19,22-23,26-30H,6,17-18,20-21H2,1-5H3,(H,35,40)(H,36,41)(H,37,43)/t26-,27+,28-,29-,30-/m0/s1
• InChIKey: OWYZZUHIVCKQNA-RULDIGERSA-N
• XLogP: 3.36
• TPSA: 143.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.76
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]carbamate (CID 506713) is benzyl N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]carbamate is CC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C.

What is the InChIKey of benzyl N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]carbamate?

The InChIKey is OWYZZUHIVCKQNA-RULDIGERSA-N. The full InChI is InChI=1S/C34H46N4O7/c1-6-26(19-39)35-31(40)28-17-27(44-20-24-13-9-7-10-14-24)18-38(28)33(42)30(23(4)5)36-32(41)29(22(2)3)37-34(43)45-21-25-15-11-8-12-16-25/h7-16,19,22-23,26-30H,6,17-18,20-21H2,1-5H3,(H,35,40)(H,36,41)(H,37,43)/t26-,27+,28-,29-,30-/m0/s1.

What are the key properties of benzyl N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]carbamate?

benzyl N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]carbamate has a molecular weight of 622.76 g/mol, XLogP of 3.36, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 506713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).