1-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-[(4-methoxyphenyl)sulfonylamino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea

C27H38N4O7S — CID 44620519

About 1-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-[(4-methoxyphenyl)sulfonylamino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea

1-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-[(4-methoxyphenyl)sulfonylamino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea (PubChem CID 44620519) has the molecular formula C27H38N4O7S and a molecular weight of 562.69 g/mol. Its IUPAC name is 1-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-[(4-methoxyphenyl)sulfonylamino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-[(4-methoxyphenyl)sulfonylamino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea
• PubChem CID: 44620519
• Molecular Formula: C27H38N4O7S
• Molecular Weight: 562.69 g/mol
• Exact Mass: 562.25
• IUPAC Name: 1-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-[(4-methoxyphenyl)sulfonylamino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea
• SMILES: COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)NC(C)C)O3)cc1
• InChI: InChI=1S/C27H38N4O7S/c1-17(2)28-27(34)30(5)15-25-18(3)14-31(19(4)16-32)26(33)23-13-20(7-12-24(23)38-25)29-39(35,36)22-10-8-21(37-6)9-11-22/h7-13,17-19,25,29,32H,14-16H2,1-6H3,(H,28,34)/t18-,19-,25-/m0/s1
• InChIKey: BUYNAGUMKFVJKV-MHPIHPPYSA-N
• XLogP: 2.77
• TPSA: 137.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.69
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-[(4-methoxyphenyl)sulfonylamino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea?

The IUPAC name of 1-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-[(4-methoxyphenyl)sulfonylamino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea (CID 44620519) is 1-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-[(4-methoxyphenyl)sulfonylamino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea.

What is the SMILES notation for 1-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-[(4-methoxyphenyl)sulfonylamino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea?

The canonical SMILES for 1-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-[(4-methoxyphenyl)sulfonylamino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea is COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=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-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-[(4-methoxyphenyl)sulfonylamino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea?

The InChIKey is BUYNAGUMKFVJKV-MHPIHPPYSA-N. The full InChI is InChI=1S/C27H38N4O7S/c1-17(2)28-27(34)30(5)15-25-18(3)14-31(19(4)16-32)26(33)23-13-20(7-12-24(23)38-25)29-39(35,36)22-10-8-21(37-6)9-11-22/h7-13,17-19,25,29,32H,14-16H2,1-6H3,(H,28,34)/t18-,19-,25-/m0/s1.

What are the key properties of 1-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-[(4-methoxyphenyl)sulfonylamino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea?

1-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-[(4-methoxyphenyl)sulfonylamino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea has a molecular weight of 562.69 g/mol, XLogP of 2.77, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-[(4-methoxyphenyl)sulfonylamino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea is sourced from PubChem (CID 44620519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).