1-[(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea

C30H37Cl2N5O5 — CID 44500290

About 1-[(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea

1-[(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea (PubChem CID 44500290) has the molecular formula C30H37Cl2N5O5 and a molecular weight of 618.56 g/mol. Its IUPAC name is 1-[(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea.

Molecular Properties

• Compound Name: 1-[(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea
• PubChem CID: 44500290
• Molecular Formula: C30H37Cl2N5O5
• Molecular Weight: 618.56 g/mol
• Exact Mass: 617.22
• IUPAC Name: 1-[(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea
• SMILES: Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccc(Cl)c(Cl)c1)O2
• InChI: InChI=1S/C30H37Cl2N5O5/c1-17-13-37(18(2)16-38)28(39)12-22-11-23(33-30(40)34-29-19(3)35-42-20(29)4)7-9-26(22)41-27(17)15-36(5)14-21-6-8-24(31)25(32)10-21/h6-11,17-18,27,38H,12-16H2,1-5H3,(H2,33,34,40)/t17-,18+,27-/m1/s1
• InChIKey: RCFXVEPLISCIDK-DLEQGYHRSA-N
• XLogP: 5.52
• TPSA: 120.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.56
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea?

The IUPAC name of 1-[(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea (CID 44500290) is 1-[(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea.

What is the SMILES notation for 1-[(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea?

The canonical SMILES for 1-[(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea is Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccc(Cl)c(Cl)c1)O2.

What is the InChIKey of 1-[(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea?

The InChIKey is RCFXVEPLISCIDK-DLEQGYHRSA-N. The full InChI is InChI=1S/C30H37Cl2N5O5/c1-17-13-37(18(2)16-38)28(39)12-22-11-23(33-30(40)34-29-19(3)35-42-20(29)4)7-9-26(22)41-27(17)15-36(5)14-21-6-8-24(31)25(32)10-21/h6-11,17-18,27,38H,12-16H2,1-5H3,(H2,33,34,40)/t17-,18+,27-/m1/s1.

What are the key properties of 1-[(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea?

1-[(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea has a molecular weight of 618.56 g/mol, XLogP of 5.52, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea is sourced from PubChem (CID 44500290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).