tert-butyl N-[(2S,3S,5R)-6-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate

C32H39N3O5 — CID 5479273

About tert-butyl N-[(2S,3S,5R)-6-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate

tert-butyl N-[(2S,3S,5R)-6-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate (PubChem CID 5479273) has the molecular formula C32H39N3O5 and a molecular weight of 545.68 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,5R)-6-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,3S,5R)-6-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
• PubChem CID: 5479273
• Molecular Formula: C32H39N3O5
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.29
• IUPAC Name: tert-butyl N-[(2S,3S,5R)-6-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(Cc1ccccc1)C(=O)N[C@H](C(N)=O)c1ccccc1
• InChI: InChI=1S/C32H39N3O5/c1-32(2,3)40-31(39)34-26(20-23-15-9-5-10-16-23)27(36)21-25(19-22-13-7-4-8-14-22)30(38)35-28(29(33)37)24-17-11-6-12-18-24/h4-18,25-28,36H,19-21H2,1-3H3,(H2,33,37)(H,34,39)(H,35,38)/t25?,26-,27-,28-/m0/s1
• InChIKey: ZWFXDTZPQGCUFZ-CXHZJFFNSA-N
• XLogP: 4.08
• TPSA: 130.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,5R)-6-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S,3S,5R)-6-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate (CID 5479273) is tert-butyl N-[(2S,3S,5R)-6-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S,3S,5R)-6-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S,3S,5R)-6-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(Cc1ccccc1)C(=O)N[C@H](C(N)=O)c1ccccc1.

What is the InChIKey of tert-butyl N-[(2S,3S,5R)-6-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?

The InChIKey is ZWFXDTZPQGCUFZ-CXHZJFFNSA-N. The full InChI is InChI=1S/C32H39N3O5/c1-32(2,3)40-31(39)34-26(20-23-15-9-5-10-16-23)27(36)21-25(19-22-13-7-4-8-14-22)30(38)35-28(29(33)37)24-17-11-6-12-18-24/h4-18,25-28,36H,19-21H2,1-3H3,(H2,33,37)(H,34,39)(H,35,38)/t25?,26-,27-,28-/m0/s1.

What are the key properties of tert-butyl N-[(2S,3S,5R)-6-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?

tert-butyl N-[(2S,3S,5R)-6-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate has a molecular weight of 545.68 g/mol, XLogP of 4.08, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,3S,5R)-6-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 5479273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).