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

C36H39N3O5S — CID 100795093

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

(2S)-4-[2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 100795093) has the molecular formula C36H39N3O5S and a molecular weight of 625.79 g/mol. Its IUPAC name is (2S)-4-[2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-4-[2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 100795093
• Molecular Formula: C36H39N3O5S
• Molecular Weight: 625.79 g/mol
• Exact Mass: 625.26
• IUPAC Name: (2S)-4-[2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: Cc1ccc(CN(CC(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)S(=O)(=O)c2c(C)cc(C)cc2C)cc1
• InChI: InChI=1S/C36H39N3O5S/c1-25-14-16-30(17-15-25)22-38(45(42,43)35-27(3)20-26(2)21-28(35)4)24-34(40)39-23-33(44-32-13-9-8-12-31(32)39)36(41)37-19-18-29-10-6-5-7-11-29/h5-17,20-21,33H,18-19,22-24H2,1-4H3,(H,37,41)/t33-/m0/s1
• InChIKey: RTAUPITZFVEHLB-XIFFEERXSA-N
• XLogP: 5.26
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.79
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-4-[2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 100795093) is (2S)-4-[2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

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

The canonical SMILES for (2S)-4-[2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc(CN(CC(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)S(=O)(=O)c2c(C)cc(C)cc2C)cc1.

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

The InChIKey is RTAUPITZFVEHLB-XIFFEERXSA-N. The full InChI is InChI=1S/C36H39N3O5S/c1-25-14-16-30(17-15-25)22-38(45(42,43)35-27(3)20-26(2)21-28(35)4)24-34(40)39-23-33(44-32-13-9-8-12-31(32)39)36(41)37-19-18-29-10-6-5-7-11-29/h5-17,20-21,33H,18-19,22-24H2,1-4H3,(H,37,41)/t33-/m0/s1.

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

(2S)-4-[2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 625.79 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 100795093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).