1-[[(2R,3S)-8-[bis(methylsulfonyl)amino]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea

C20H32N4O7S2 — CID 71760822

About 1-[[(2R,3S)-8-[bis(methylsulfonyl)amino]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea

1-[[(2R,3S)-8-[bis(methylsulfonyl)amino]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea (PubChem CID 71760822) has the molecular formula C20H32N4O7S2 and a molecular weight of 504.63 g/mol. Its IUPAC name is 1-[[(2R,3S)-8-[bis(methylsulfonyl)amino]-3,5-dimethyl-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)-8-[bis(methylsulfonyl)amino]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea
• PubChem CID: 71760822
• Molecular Formula: C20H32N4O7S2
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.17
• IUPAC Name: 1-[[(2R,3S)-8-[bis(methylsulfonyl)amino]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea
• SMILES: CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc2C(=O)N(C)C[C@@H]1C
• InChI: InChI=1S/C20H32N4O7S2/c1-13(2)21-20(26)23(5)12-18-14(3)11-22(4)19(25)16-10-15(8-9-17(16)31-18)24(32(6,27)28)33(7,29)30/h8-10,13-14,18H,11-12H2,1-7H3,(H,21,26)/t14-,18-/m0/s1
• InChIKey: GJBNYLFAOGISJN-KSSFIOAISA-N
• XLogP: 0.93
• TPSA: 133.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.63
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S)-8-[bis(methylsulfonyl)amino]-3,5-dimethyl-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)-8-[bis(methylsulfonyl)amino]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea (CID 71760822) is 1-[[(2R,3S)-8-[bis(methylsulfonyl)amino]-3,5-dimethyl-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)-8-[bis(methylsulfonyl)amino]-3,5-dimethyl-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)-8-[bis(methylsulfonyl)amino]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea is CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc2C(=O)N(C)C[C@@H]1C.

What is the InChIKey of 1-[[(2R,3S)-8-[bis(methylsulfonyl)amino]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea?

The InChIKey is GJBNYLFAOGISJN-KSSFIOAISA-N. The full InChI is InChI=1S/C20H32N4O7S2/c1-13(2)21-20(26)23(5)12-18-14(3)11-22(4)19(25)16-10-15(8-9-17(16)31-18)24(32(6,27)28)33(7,29)30/h8-10,13-14,18H,11-12H2,1-7H3,(H,21,26)/t14-,18-/m0/s1.

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

1-[[(2R,3S)-8-[bis(methylsulfonyl)amino]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea has a molecular weight of 504.63 g/mol, XLogP of 0.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2R,3S)-8-[bis(methylsulfonyl)amino]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea is sourced from PubChem (CID 71760822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).