[(2S)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropyl] (2S)-2-benzamido-3-phenylpropanoate

C32H31BrN2O6S — CID 156698276

About [(2S)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropyl] (2S)-2-benzamido-3-phenylpropanoate

[(2S)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropyl] (2S)-2-benzamido-3-phenylpropanoate (PubChem CID 156698276) has the molecular formula C32H31BrN2O6S and a molecular weight of 651.58 g/mol. Its IUPAC name is [(2S)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropyl] (2S)-2-benzamido-3-phenylpropanoate.

Molecular Properties

• Compound Name: [(2S)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropyl] (2S)-2-benzamido-3-phenylpropanoate
• PubChem CID: 156698276
• Molecular Formula: C32H31BrN2O6S
• Molecular Weight: 651.58 g/mol
• Exact Mass: 650.11
• IUPAC Name: [(2S)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropyl] (2S)-2-benzamido-3-phenylpropanoate
• SMILES: COc1ccc(Br)cc1S(=O)(=O)N[C@H](COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C32H31BrN2O6S/c1-40-29-18-17-26(33)21-30(29)42(38,39)35-27(19-23-11-5-2-6-12-23)22-41-32(37)28(20-24-13-7-3-8-14-24)34-31(36)25-15-9-4-10-16-25/h2-18,21,27-28,35H,19-20,22H2,1H3,(H,34,36)/t27-,28-/m0/s1
• InChIKey: WKWNRGBQLADRNS-NSOVKSMOSA-N
• XLogP: 4.93
• TPSA: 110.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.58
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropyl] (2S)-2-benzamido-3-phenylpropanoate?

The IUPAC name of [(2S)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropyl] (2S)-2-benzamido-3-phenylpropanoate (CID 156698276) is [(2S)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropyl] (2S)-2-benzamido-3-phenylpropanoate.

What is the SMILES notation for [(2S)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropyl] (2S)-2-benzamido-3-phenylpropanoate?

The canonical SMILES for [(2S)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropyl] (2S)-2-benzamido-3-phenylpropanoate is COc1ccc(Br)cc1S(=O)(=O)N[C@H](COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)Cc1ccccc1.

What is the InChIKey of [(2S)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropyl] (2S)-2-benzamido-3-phenylpropanoate?

The InChIKey is WKWNRGBQLADRNS-NSOVKSMOSA-N. The full InChI is InChI=1S/C32H31BrN2O6S/c1-40-29-18-17-26(33)21-30(29)42(38,39)35-27(19-23-11-5-2-6-12-23)22-41-32(37)28(20-24-13-7-3-8-14-24)34-31(36)25-15-9-4-10-16-25/h2-18,21,27-28,35H,19-20,22H2,1H3,(H,34,36)/t27-,28-/m0/s1.

What are the key properties of [(2S)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropyl] (2S)-2-benzamido-3-phenylpropanoate?

[(2S)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropyl] (2S)-2-benzamido-3-phenylpropanoate has a molecular weight of 651.58 g/mol, XLogP of 4.93, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropyl] (2S)-2-benzamido-3-phenylpropanoate is sourced from PubChem (CID 156698276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).