4-[[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(thiophen-2-ylsulfonylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid

C29H35N3O7S2 — CID 44619343

About 4-[[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(thiophen-2-ylsulfonylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid

4-[[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(thiophen-2-ylsulfonylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid (PubChem CID 44619343) has the molecular formula C29H35N3O7S2 and a molecular weight of 601.75 g/mol. Its IUPAC name is 4-[[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(thiophen-2-ylsulfonylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(thiophen-2-ylsulfonylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid
• PubChem CID: 44619343
• Molecular Formula: C29H35N3O7S2
• Molecular Weight: 601.75 g/mol
• Exact Mass: 601.19
• IUPAC Name: 4-[[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(thiophen-2-ylsulfonylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid
• SMILES: C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)Oc2ccc(NS(=O)(=O)c3cccs3)cc2CC1=O
• InChI: InChI=1S/C29H35N3O7S2/c1-19-15-32(20(2)18-33)27(34)14-23-13-24(30-41(37,38)28-5-4-12-40-28)10-11-25(23)39-26(19)17-31(3)16-21-6-8-22(9-7-21)29(35)36/h4-13,19-20,26,30,33H,14-18H2,1-3H3,(H,35,36)/t19-,20+,26+/m0/s1
• InChIKey: GZORRGOFKDUQPL-OUDXUNEISA-N
• XLogP: 3.53
• TPSA: 136.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.75
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(thiophen-2-ylsulfonylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid?

The IUPAC name of 4-[[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(thiophen-2-ylsulfonylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid (CID 44619343) is 4-[[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(thiophen-2-ylsulfonylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid.

What is the SMILES notation for 4-[[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(thiophen-2-ylsulfonylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid?

The canonical SMILES for 4-[[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(thiophen-2-ylsulfonylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid is C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)Oc2ccc(NS(=O)(=O)c3cccs3)cc2CC1=O.

What is the InChIKey of 4-[[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(thiophen-2-ylsulfonylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid?

The InChIKey is GZORRGOFKDUQPL-OUDXUNEISA-N. The full InChI is InChI=1S/C29H35N3O7S2/c1-19-15-32(20(2)18-33)27(34)14-23-13-24(30-41(37,38)28-5-4-12-40-28)10-11-25(23)39-26(19)17-31(3)16-21-6-8-22(9-7-21)29(35)36/h4-13,19-20,26,30,33H,14-18H2,1-3H3,(H,35,36)/t19-,20+,26+/m0/s1.

What are the key properties of 4-[[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(thiophen-2-ylsulfonylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid?

4-[[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(thiophen-2-ylsulfonylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid has a molecular weight of 601.75 g/mol, XLogP of 3.53, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(thiophen-2-ylsulfonylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid is sourced from PubChem (CID 44619343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).