benzyl N-[(2S)-1-[[(2S,3R)-4-[(2S,3aS,6aS)-2-(tert-butylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]carbamate

C34H47N5O6 — CID 70041394

About benzyl N-[(2S)-1-[[(2S,3R)-4-[(2S,3aS,6aS)-2-(tert-butylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S,3R)-4-[(2S,3aS,6aS)-2-(tert-butylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]carbamate (PubChem CID 70041394) has the molecular formula C34H47N5O6 and a molecular weight of 621.78 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S,3R)-4-[(2S,3aS,6aS)-2-(tert-butylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(2S,3R)-4-[(2S,3aS,6aS)-2-(tert-butylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 70041394
• Molecular Formula: C34H47N5O6
• Molecular Weight: 621.78 g/mol
• Exact Mass: 621.35
• IUPAC Name: benzyl N-[(2S)-1-[[(2S,3R)-4-[(2S,3aS,6aS)-2-(tert-butylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]carbamate
• SMILES: CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C34H47N5O6/c1-34(2,3)38-32(43)28-18-24-15-10-16-27(24)39(28)20-29(40)25(17-22-11-6-4-7-12-22)36-31(42)26(19-30(35)41)37-33(44)45-21-23-13-8-5-9-14-23/h4-9,11-14,24-29,40H,10,15-21H2,1-3H3,(H2,35,41)(H,36,42)(H,37,44)(H,38,43)/t24-,25-,26-,27-,28-,29+/m0/s1
• InChIKey: SMBBEDSVHNGIHR-VEIVPZTASA-N
• XLogP: 2.40
• TPSA: 163.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.78
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S,3R)-4-[(2S,3aS,6aS)-2-(tert-butylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(2S,3R)-4-[(2S,3aS,6aS)-2-(tert-butylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]carbamate (CID 70041394) is benzyl N-[(2S)-1-[[(2S,3R)-4-[(2S,3aS,6aS)-2-(tert-butylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[(2S,3R)-4-[(2S,3aS,6aS)-2-(tert-butylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(2S,3R)-4-[(2S,3aS,6aS)-2-(tert-butylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]carbamate is CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(2S)-1-[[(2S,3R)-4-[(2S,3aS,6aS)-2-(tert-butylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is SMBBEDSVHNGIHR-VEIVPZTASA-N. The full InChI is InChI=1S/C34H47N5O6/c1-34(2,3)38-32(43)28-18-24-15-10-16-27(24)39(28)20-29(40)25(17-22-11-6-4-7-12-22)36-31(42)26(19-30(35)41)37-33(44)45-21-23-13-8-5-9-14-23/h4-9,11-14,24-29,40H,10,15-21H2,1-3H3,(H2,35,41)(H,36,42)(H,37,44)(H,38,43)/t24-,25-,26-,27-,28-,29+/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[(2S,3R)-4-[(2S,3aS,6aS)-2-(tert-butylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]carbamate?

benzyl N-[(2S)-1-[[(2S,3R)-4-[(2S,3aS,6aS)-2-(tert-butylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 621.78 g/mol, XLogP of 2.40, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(2S,3R)-4-[(2S,3aS,6aS)-2-(tert-butylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 70041394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).