(2S)-N-(2-phenylethyl)-4-[2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C36H39N3O5S — CID 100795021

About (2S)-N-(2-phenylethyl)-4-[2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-N-(2-phenylethyl)-4-[2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 100795021) has the molecular formula C36H39N3O5S and a molecular weight of 625.79 g/mol. Its IUPAC name is (2S)-N-(2-phenylethyl)-4-[2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-(2-phenylethyl)-4-[2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 100795021
• Molecular Formula: C36H39N3O5S
• Molecular Weight: 625.79 g/mol
• Exact Mass: 625.26
• IUPAC Name: (2S)-N-(2-phenylethyl)-4-[2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: Cc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)c(C)c1
• InChI: InChI=1S/C36H39N3O5S/c1-26-22-27(2)35(28(3)23-26)45(42,43)38(21-19-30-14-8-5-9-15-30)25-34(40)39-24-33(44-32-17-11-10-16-31(32)39)36(41)37-20-18-29-12-6-4-7-13-29/h4-17,22-23,33H,18-21,24-25H2,1-3H3,(H,37,41)/t33-/m0/s1
• InChIKey: UWAFNUHFSGNOHA-XIFFEERXSA-N
• XLogP: 5.00
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.79
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-phenylethyl)-4-[2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of (2S)-N-(2-phenylethyl)-4-[2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 100795021) is (2S)-N-(2-phenylethyl)-4-[2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for (2S)-N-(2-phenylethyl)-4-[2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for (2S)-N-(2-phenylethyl)-4-[2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)c(C)c1.

What is the InChIKey of (2S)-N-(2-phenylethyl)-4-[2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is UWAFNUHFSGNOHA-XIFFEERXSA-N. The full InChI is InChI=1S/C36H39N3O5S/c1-26-22-27(2)35(28(3)23-26)45(42,43)38(21-19-30-14-8-5-9-15-30)25-34(40)39-24-33(44-32-17-11-10-16-31(32)39)36(41)37-20-18-29-12-6-4-7-13-29/h4-17,22-23,33H,18-21,24-25H2,1-3H3,(H,37,41)/t33-/m0/s1.

What are the key properties of (2S)-N-(2-phenylethyl)-4-[2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

(2S)-N-(2-phenylethyl)-4-[2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 625.79 g/mol, XLogP of 5.00, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(2-phenylethyl)-4-[2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 100795021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).