1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-9-[(4-methoxyphenyl)sulfonylamino]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-propan-2-ylurea

C28H40N4O7S — CID 44504460

About 1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-9-[(4-methoxyphenyl)sulfonylamino]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-propan-2-ylurea

1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-9-[(4-methoxyphenyl)sulfonylamino]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-propan-2-ylurea (PubChem CID 44504460) has the molecular formula C28H40N4O7S and a molecular weight of 576.72 g/mol. Its IUPAC name is 1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-9-[(4-methoxyphenyl)sulfonylamino]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-9-[(4-methoxyphenyl)sulfonylamino]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-propan-2-ylurea
• PubChem CID: 44504460
• Molecular Formula: C28H40N4O7S
• Molecular Weight: 576.72 g/mol
• Exact Mass: 576.26
• IUPAC Name: 1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-9-[(4-methoxyphenyl)sulfonylamino]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-propan-2-ylurea
• SMILES: COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)NC(C)C)O3)cc1
• InChI: InChI=1S/C28H40N4O7S/c1-18(2)29-28(35)31(5)16-26-19(3)15-32(20(4)17-33)27(34)14-21-13-22(7-12-25(21)39-26)30-40(36,37)24-10-8-23(38-6)9-11-24/h7-13,18-20,26,30,33H,14-17H2,1-6H3,(H,29,35)/t19-,20-,26+/m0/s1
• InChIKey: RKMPEJQQKBGHRZ-CUVVAGTFSA-N
• XLogP: 2.69
• TPSA: 137.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.72
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-9-[(4-methoxyphenyl)sulfonylamino]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-propan-2-ylurea?

The IUPAC name of 1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-9-[(4-methoxyphenyl)sulfonylamino]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-propan-2-ylurea (CID 44504460) is 1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-9-[(4-methoxyphenyl)sulfonylamino]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-propan-2-ylurea.

What is the SMILES notation for 1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-9-[(4-methoxyphenyl)sulfonylamino]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-propan-2-ylurea?

The canonical SMILES for 1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-9-[(4-methoxyphenyl)sulfonylamino]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-propan-2-ylurea is COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)NC(C)C)O3)cc1.

What is the InChIKey of 1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-9-[(4-methoxyphenyl)sulfonylamino]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-propan-2-ylurea?

The InChIKey is RKMPEJQQKBGHRZ-CUVVAGTFSA-N. The full InChI is InChI=1S/C28H40N4O7S/c1-18(2)29-28(35)31(5)16-26-19(3)15-32(20(4)17-33)27(34)14-21-13-22(7-12-25(21)39-26)30-40(36,37)24-10-8-23(38-6)9-11-24/h7-13,18-20,26,30,33H,14-17H2,1-6H3,(H,29,35)/t19-,20-,26+/m0/s1.

What are the key properties of 1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-9-[(4-methoxyphenyl)sulfonylamino]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-propan-2-ylurea?

1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-9-[(4-methoxyphenyl)sulfonylamino]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-propan-2-ylurea has a molecular weight of 576.72 g/mol, XLogP of 2.69, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-9-[(4-methoxyphenyl)sulfonylamino]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-propan-2-ylurea is sourced from PubChem (CID 44504460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).