4-[[4-[4-[(2R,4S)-5-hydroxy-2-methyl-4-[[(2R)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]pentyl]pyrazol-1-yl]phenyl]methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C45H48N8O5 — CID 126494617

About 4-[[4-[4-[(2R,4S)-5-hydroxy-2-methyl-4-[[(2R)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]pentyl]pyrazol-1-yl]phenyl]methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-[[4-[4-[(2R,4S)-5-hydroxy-2-methyl-4-[[(2R)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]pentyl]pyrazol-1-yl]phenyl]methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 126494617) has the molecular formula C45H48N8O5 and a molecular weight of 780.93 g/mol. Its IUPAC name is 4-[[4-[4-[(2R,4S)-5-hydroxy-2-methyl-4-[[(2R)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]pentyl]pyrazol-1-yl]phenyl]methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[4-[4-[(2R,4S)-5-hydroxy-2-methyl-4-[[(2R)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]pentyl]pyrazol-1-yl]phenyl]methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 126494617
• Molecular Formula: C45H48N8O5
• Molecular Weight: 780.93 g/mol
• Exact Mass: 780.37
• IUPAC Name: 4-[[4-[4-[(2R,4S)-5-hydroxy-2-methyl-4-[[(2R)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]pentyl]pyrazol-1-yl]phenyl]methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: CNC(=O)C1CN(Cc2ccc(-n3cc(C[C@@H](C)C[C@@H](CO)NC(=O)[C@H]4CN(Cc5ccc(-n6cccn6)cc5)c5ccccc5O4)cn3)cc2)c2ccccc2O1
• InChI: InChI=1S/C45H48N8O5/c1-31(22-34-24-48-53(27-34)37-18-14-33(15-19-37)25-50-28-42(44(55)46-2)57-40-10-5-3-8-38(40)50)23-35(30-54)49-45(56)43-29-51(39-9-4-6-11-41(39)58-43)26-32-12-16-36(17-13-32)52-21-7-20-47-52/h3-21,24,27,31,35,42-43,54H,22-23,25-26,28-30H2,1-2H3,(H,46,55)(H,49,56)/t31-,35+,42?,43-/m1/s1
• InChIKey: YUTKBSQJBUFVGL-WIBPLDEPSA-N
• XLogP: 5.09
• TPSA: 139.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	780.93
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[(2R,4S)-5-hydroxy-2-methyl-4-[[(2R)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]pentyl]pyrazol-1-yl]phenyl]methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of 4-[[4-[4-[(2R,4S)-5-hydroxy-2-methyl-4-[[(2R)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]pentyl]pyrazol-1-yl]phenyl]methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 126494617) is 4-[[4-[4-[(2R,4S)-5-hydroxy-2-methyl-4-[[(2R)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]pentyl]pyrazol-1-yl]phenyl]methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for 4-[[4-[4-[(2R,4S)-5-hydroxy-2-methyl-4-[[(2R)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]pentyl]pyrazol-1-yl]phenyl]methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for 4-[[4-[4-[(2R,4S)-5-hydroxy-2-methyl-4-[[(2R)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]pentyl]pyrazol-1-yl]phenyl]methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CNC(=O)C1CN(Cc2ccc(-n3cc(C[C@@H](C)C[C@@H](CO)NC(=O)[C@H]4CN(Cc5ccc(-n6cccn6)cc5)c5ccccc5O4)cn3)cc2)c2ccccc2O1.

What is the InChIKey of 4-[[4-[4-[(2R,4S)-5-hydroxy-2-methyl-4-[[(2R)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]pentyl]pyrazol-1-yl]phenyl]methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is YUTKBSQJBUFVGL-WIBPLDEPSA-N. The full InChI is InChI=1S/C45H48N8O5/c1-31(22-34-24-48-53(27-34)37-18-14-33(15-19-37)25-50-28-42(44(55)46-2)57-40-10-5-3-8-38(40)50)23-35(30-54)49-45(56)43-29-51(39-9-4-6-11-41(39)58-43)26-32-12-16-36(17-13-32)52-21-7-20-47-52/h3-21,24,27,31,35,42-43,54H,22-23,25-26,28-30H2,1-2H3,(H,46,55)(H,49,56)/t31-,35+,42?,43-/m1/s1.

What are the key properties of 4-[[4-[4-[(2R,4S)-5-hydroxy-2-methyl-4-[[(2R)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]pentyl]pyrazol-1-yl]phenyl]methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

4-[[4-[4-[(2R,4S)-5-hydroxy-2-methyl-4-[[(2R)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]pentyl]pyrazol-1-yl]phenyl]methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 780.93 g/mol, XLogP of 5.09, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-[(2R,4S)-5-hydroxy-2-methyl-4-[[(2R)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]pentyl]pyrazol-1-yl]phenyl]methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 126494617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).