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

C29H38N6O5 — CID 90092402

IUPAC1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2R,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea
SMILESCc1noc(C)c1NC(=O)Nc1ccc2c(c1)CC(=O)N(C(C)CO)C[C@@H](C)[C@H](CN(C)Cc1ccncc1)O2
InChIInChI=1S/C29H38N6O5/c1-18-14-35(19(2)17-36)27(37)13-23-12-24(31-29(38)32-28-20(3)33-40-21(28)4)6-7-25(23)39-26(18)16-34(5)15-22-8-10-30-11-9-22/h6-12,18-19,26,36H,13-17H2,1-5H3,(H2,31,32,38)/t18-,19?,26+/m1/s1
InChIKeyQUOCIJTXQZIFAJ-UNNMGCIKSA-N
MW550.66 g/mol
LogP3.61
Rot. Bonds8

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

1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2R,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea (PubChem CID 90092402) has the molecular formula C29H38N6O5 and a molecular weight of 550.66 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2R,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea.

Molecular Properties

Compound Name1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2R,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea
PubChem CID90092402
Molecular FormulaC29H38N6O5
Molecular Weight550.66 g/mol
Exact Mass550.29
IUPAC Name1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2R,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea
SMILESCc1noc(C)c1NC(=O)Nc1ccc2c(c1)CC(=O)N(C(C)CO)C[C@@H](C)[C@H](CN(C)Cc1ccncc1)O2
InChIInChI=1S/C29H38N6O5/c1-18-14-35(19(2)17-36)27(37)13-23-12-24(31-29(38)32-28-20(3)33-40-21(28)4)6-7-25(23)39-26(18)16-34(5)15-22-8-10-30-11-9-22/h6-12,18-19,26,36H,13-17H2,1-5H3,(H2,31,32,38)/t18-,19?,26+/m1/s1
InChIKeyQUOCIJTXQZIFAJ-UNNMGCIKSA-N
XLogP3.61
TPSA133.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.66
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2R,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea with MolForge

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Launch Full Analysis

Related Compounds

4-[[[(2R,3S)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid
CID 44501299
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
1-[5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-methylphenyl)urea
CID 123554420
1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea
CID 44503217
1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea
CID 44501976
1-(4-fluorophenyl)-3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea
CID 44500803
1-(1,3-benzodioxol-5-yl)-3-[(2R,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea
CID 90092614
1-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-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 44500750
N-(2-aminophenyl)-4-[[[(2S,3S)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide
CID 44507447
N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide
CID 54614123
1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2S,3R)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea
CID 44501887
3-(1,3-benzodioxol-5-yl)-1-[[(2S,3R)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea
CID 44504070

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2R,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea?
The IUPAC name of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2R,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea (CID 90092402) is 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2R,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea.
What is the SMILES notation for 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2R,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea?
The canonical SMILES for 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2R,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea is Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)CC(=O)N(C(C)CO)C[C@@H](C)[C@H](CN(C)Cc1ccncc1)O2.
What is the InChIKey of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2R,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea?
The InChIKey is QUOCIJTXQZIFAJ-UNNMGCIKSA-N. The full InChI is InChI=1S/C29H38N6O5/c1-18-14-35(19(2)17-36)27(37)13-23-12-24(31-29(38)32-28-20(3)33-40-21(28)4)6-7-25(23)39-26(18)16-34(5)15-22-8-10-30-11-9-22/h6-12,18-19,26,36H,13-17H2,1-5H3,(H2,31,32,38)/t18-,19?,26+/m1/s1.
What are the key properties of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2R,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea?
1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2R,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea has a molecular weight of 550.66 g/mol, XLogP of 3.61, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2R,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea is sourced from PubChem (CID 90092402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).