N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

C29H38N4O9S2 — CID 44501749

About N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (PubChem CID 44501749) has the molecular formula C29H38N4O9S2 and a molecular weight of 650.78 g/mol. Its IUPAC name is N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• PubChem CID: 44501749
• Molecular Formula: C29H38N4O9S2
• Molecular Weight: 650.78 g/mol
• Exact Mass: 650.21
• IUPAC Name: N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• SMILES: COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4c(C)noc4C)cc3CC(=O)N([C@@H](C)CO)C[C@@H]2C)cc1
• InChI: InChI=1S/C29H38N4O9S2/c1-18-15-33(19(2)17-34)28(35)14-22-13-23(31-43(36,37)29-20(3)30-42-21(29)4)7-12-26(22)41-27(18)16-32(5)44(38,39)25-10-8-24(40-6)9-11-25/h7-13,18-19,27,31,34H,14-17H2,1-6H3/t18-,19-,27+/m0/s1
• InChIKey: YWSXZWPVKUFGJV-RWYJCYHVSA-N
• XLogP: 2.57
• TPSA: 168.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.78
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?

The IUPAC name of N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (CID 44501749) is N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.

What is the SMILES notation for N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?

The canonical SMILES for N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4c(C)noc4C)cc3CC(=O)N([C@@H](C)CO)C[C@@H]2C)cc1.

What is the InChIKey of N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?

The InChIKey is YWSXZWPVKUFGJV-RWYJCYHVSA-N. The full InChI is InChI=1S/C29H38N4O9S2/c1-18-15-33(19(2)17-34)28(35)14-22-13-23(31-43(36,37)29-20(3)30-42-21(29)4)7-12-26(22)41-27(18)16-32(5)44(38,39)25-10-8-24(40-6)9-11-25/h7-13,18-19,27,31,34H,14-17H2,1-6H3/t18-,19-,27+/m0/s1.

What are the key properties of N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?

N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide has a molecular weight of 650.78 g/mol, XLogP of 2.57, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 44501749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).