tert-butyl (2S)-1-[(2R,3S)-3-[[(2S)-4-amino-2-[(2-naphthalen-2-ylacetyl)amino]-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carboxylate

C35H44N4O6 — CID 70043732

About tert-butyl (2S)-1-[(2R,3S)-3-[[(2S)-4-amino-2-[(2-naphthalen-2-ylacetyl)amino]-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[(2R,3S)-3-[[(2S)-4-amino-2-[(2-naphthalen-2-ylacetyl)amino]-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carboxylate (PubChem CID 70043732) has the molecular formula C35H44N4O6 and a molecular weight of 616.76 g/mol. Its IUPAC name is tert-butyl (2S)-1-[(2R,3S)-3-[[(2S)-4-amino-2-[(2-naphthalen-2-ylacetyl)amino]-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-1-[(2R,3S)-3-[[(2S)-4-amino-2-[(2-naphthalen-2-ylacetyl)amino]-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carboxylate
• PubChem CID: 70043732
• Molecular Formula: C35H44N4O6
• Molecular Weight: 616.76 g/mol
• Exact Mass: 616.33
• IUPAC Name: tert-butyl (2S)-1-[(2R,3S)-3-[[(2S)-4-amino-2-[(2-naphthalen-2-ylacetyl)amino]-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carboxylate
• SMILES: CC(C)(C)OC(=O)[C@@H]1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc2ccccc2c1
• InChI: InChI=1S/C35H44N4O6/c1-35(2,3)45-34(44)29-14-9-17-39(29)22-30(40)27(19-23-10-5-4-6-11-23)38-33(43)28(21-31(36)41)37-32(42)20-24-15-16-25-12-7-8-13-26(25)18-24/h4-8,10-13,15-16,18,27-30,40H,9,14,17,19-22H2,1-3H3,(H2,36,41)(H,37,42)(H,38,43)/t27-,28-,29-,30+/m0/s1
• InChIKey: AVLZRROKYBNEJP-GCXHJFECSA-N
• XLogP: 2.64
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.76
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[(2R,3S)-3-[[(2S)-4-amino-2-[(2-naphthalen-2-ylacetyl)amino]-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carboxylate?

The IUPAC name of tert-butyl (2S)-1-[(2R,3S)-3-[[(2S)-4-amino-2-[(2-naphthalen-2-ylacetyl)amino]-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carboxylate (CID 70043732) is tert-butyl (2S)-1-[(2R,3S)-3-[[(2S)-4-amino-2-[(2-naphthalen-2-ylacetyl)amino]-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for tert-butyl (2S)-1-[(2R,3S)-3-[[(2S)-4-amino-2-[(2-naphthalen-2-ylacetyl)amino]-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carboxylate?

The canonical SMILES for tert-butyl (2S)-1-[(2R,3S)-3-[[(2S)-4-amino-2-[(2-naphthalen-2-ylacetyl)amino]-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc2ccccc2c1.

What is the InChIKey of tert-butyl (2S)-1-[(2R,3S)-3-[[(2S)-4-amino-2-[(2-naphthalen-2-ylacetyl)amino]-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carboxylate?

The InChIKey is AVLZRROKYBNEJP-GCXHJFECSA-N. The full InChI is InChI=1S/C35H44N4O6/c1-35(2,3)45-34(44)29-14-9-17-39(29)22-30(40)27(19-23-10-5-4-6-11-23)38-33(43)28(21-31(36)41)37-32(42)20-24-15-16-25-12-7-8-13-26(25)18-24/h4-8,10-13,15-16,18,27-30,40H,9,14,17,19-22H2,1-3H3,(H2,36,41)(H,37,42)(H,38,43)/t27-,28-,29-,30+/m0/s1.

What are the key properties of tert-butyl (2S)-1-[(2R,3S)-3-[[(2S)-4-amino-2-[(2-naphthalen-2-ylacetyl)amino]-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carboxylate?

tert-butyl (2S)-1-[(2R,3S)-3-[[(2S)-4-amino-2-[(2-naphthalen-2-ylacetyl)amino]-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carboxylate has a molecular weight of 616.76 g/mol, XLogP of 2.64, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-1-[(2R,3S)-3-[[(2S)-4-amino-2-[(2-naphthalen-2-ylacetyl)amino]-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 70043732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).