(2R)-4-[(3S)-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C28H31N3O6S — CID 100784090

About (2R)-4-[(3S)-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-[(3S)-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 100784090) has the molecular formula C28H31N3O6S and a molecular weight of 537.64 g/mol. Its IUPAC name is (2R)-4-[(3S)-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-4-[(3S)-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 100784090
• Molecular Formula: C28H31N3O6S
• Molecular Weight: 537.64 g/mol
• Exact Mass: 537.19
• IUPAC Name: (2R)-4-[(3S)-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: COc1ccc([C@H](CC(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)NS(C)(=O)=O)cc1
• InChI: InChI=1S/C28H31N3O6S/c1-36-22-14-12-21(13-15-22)23(30-38(2,34)35)18-27(32)31-19-26(37-25-11-7-6-10-24(25)31)28(33)29-17-16-20-8-4-3-5-9-20/h3-15,23,26,30H,16-19H2,1-2H3,(H,29,33)/t23-,26+/m0/s1
• InChIKey: LVJCGBWJYHNGAC-JYFHCDHNSA-N
• XLogP: 2.83
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.64
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(3S)-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of (2R)-4-[(3S)-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 100784090) is (2R)-4-[(3S)-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for (2R)-4-[(3S)-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for (2R)-4-[(3S)-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc([C@H](CC(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)NS(C)(=O)=O)cc1.

What is the InChIKey of (2R)-4-[(3S)-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is LVJCGBWJYHNGAC-JYFHCDHNSA-N. The full InChI is InChI=1S/C28H31N3O6S/c1-36-22-14-12-21(13-15-22)23(30-38(2,34)35)18-27(32)31-19-26(37-25-11-7-6-10-24(25)31)28(33)29-17-16-20-8-4-3-5-9-20/h3-15,23,26,30H,16-19H2,1-2H3,(H,29,33)/t23-,26+/m0/s1.

What are the key properties of (2R)-4-[(3S)-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

(2R)-4-[(3S)-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 537.64 g/mol, XLogP of 2.83, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[(3S)-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 100784090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).