tert-butyl N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxopropan-2-yl]-N-naphthalen-2-ylcarbamate

C35H38N2O5S — CID 70063531

About tert-butyl N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxopropan-2-yl]-N-naphthalen-2-ylcarbamate

tert-butyl N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxopropan-2-yl]-N-naphthalen-2-ylcarbamate (PubChem CID 70063531) has the molecular formula C35H38N2O5S and a molecular weight of 598.77 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxopropan-2-yl]-N-naphthalen-2-ylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxopropan-2-yl]-N-naphthalen-2-ylcarbamate
• PubChem CID: 70063531
• Molecular Formula: C35H38N2O5S
• Molecular Weight: 598.77 g/mol
• Exact Mass: 598.25
• IUPAC Name: tert-butyl N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxopropan-2-yl]-N-naphthalen-2-ylcarbamate
• SMILES: C[C@@H](C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)N(C(=O)OC(C)(C)C)c1ccc2ccccc2c1
• InChI: InChI=1S/C35H38N2O5S/c1-26(37(34(39)42-35(2,3)4)31-22-20-28-15-11-12-16-29(28)25-31)33(38)36-30(21-19-27-13-7-5-8-14-27)23-24-43(40,41)32-17-9-6-10-18-32/h5-18,20,22-26,30H,19,21H2,1-4H3,(H,36,38)/b24-23+/t26-,30-/m0/s1
• InChIKey: OJRHBZHVFBHWFA-SAUJSZBLSA-N
• XLogP: 7.07
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.77
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxopropan-2-yl]-N-naphthalen-2-ylcarbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxopropan-2-yl]-N-naphthalen-2-ylcarbamate (CID 70063531) is tert-butyl N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxopropan-2-yl]-N-naphthalen-2-ylcarbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxopropan-2-yl]-N-naphthalen-2-ylcarbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxopropan-2-yl]-N-naphthalen-2-ylcarbamate is C[C@@H](C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)N(C(=O)OC(C)(C)C)c1ccc2ccccc2c1.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxopropan-2-yl]-N-naphthalen-2-ylcarbamate?

The InChIKey is OJRHBZHVFBHWFA-SAUJSZBLSA-N. The full InChI is InChI=1S/C35H38N2O5S/c1-26(37(34(39)42-35(2,3)4)31-22-20-28-15-11-12-16-29(28)25-31)33(38)36-30(21-19-27-13-7-5-8-14-27)23-24-43(40,41)32-17-9-6-10-18-32/h5-18,20,22-26,30H,19,21H2,1-4H3,(H,36,38)/b24-23+/t26-,30-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxopropan-2-yl]-N-naphthalen-2-ylcarbamate?

tert-butyl N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxopropan-2-yl]-N-naphthalen-2-ylcarbamate has a molecular weight of 598.77 g/mol, XLogP of 7.07, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxopropan-2-yl]-N-naphthalen-2-ylcarbamate is sourced from PubChem (CID 70063531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).