N-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-(dimethylamino)butanamide

C29H41ClN4O6S — CID 54614072

About N-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-(dimethylamino)butanamide

N-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-(dimethylamino)butanamide (PubChem CID 54614072) has the molecular formula C29H41ClN4O6S and a molecular weight of 609.19 g/mol. Its IUPAC name is N-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-(dimethylamino)butanamide.

Molecular Properties

• Compound Name: N-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-(dimethylamino)butanamide
• PubChem CID: 54614072
• Molecular Formula: C29H41ClN4O6S
• Molecular Weight: 609.19 g/mol
• Exact Mass: 608.24
• IUPAC Name: N-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-(dimethylamino)butanamide
• SMILES: C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)CCCN(C)C)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C29H41ClN4O6S/c1-20-17-34(21(2)19-35)29(37)16-22-15-24(31-28(36)7-6-14-32(3)4)10-13-26(22)40-27(20)18-33(5)41(38,39)25-11-8-23(30)9-12-25/h8-13,15,20-21,27,35H,6-7,14,16-19H2,1-5H3,(H,31,36)/t20-,21-,27-/m0/s1
• InChIKey: VIKNVZKFDDFNEG-IZVMNLJQSA-N
• XLogP: 3.09
• TPSA: 119.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.19
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-(dimethylamino)butanamide?

The IUPAC name of N-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-(dimethylamino)butanamide (CID 54614072) is N-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-(dimethylamino)butanamide.

What is the SMILES notation for N-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-(dimethylamino)butanamide?

The canonical SMILES for N-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-(dimethylamino)butanamide is C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)CCCN(C)C)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1.

What is the InChIKey of N-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-(dimethylamino)butanamide?

The InChIKey is VIKNVZKFDDFNEG-IZVMNLJQSA-N. The full InChI is InChI=1S/C29H41ClN4O6S/c1-20-17-34(21(2)19-35)29(37)16-22-15-24(31-28(36)7-6-14-32(3)4)10-13-26(22)40-27(20)18-33(5)41(38,39)25-11-8-23(30)9-12-25/h8-13,15,20-21,27,35H,6-7,14,16-19H2,1-5H3,(H,31,36)/t20-,21-,27-/m0/s1.

What are the key properties of N-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-(dimethylamino)butanamide?

N-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-(dimethylamino)butanamide has a molecular weight of 609.19 g/mol, XLogP of 3.09, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-(dimethylamino)butanamide is sourced from PubChem (CID 54614072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).