N'-(2-aminophenyl)-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide

C42H51N5O5 — CID 44506202

About N'-(2-aminophenyl)-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide

N'-(2-aminophenyl)-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide (PubChem CID 44506202) has the molecular formula C42H51N5O5 and a molecular weight of 705.90 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide
• PubChem CID: 44506202
• Molecular Formula: C42H51N5O5
• Molecular Weight: 705.90 g/mol
• Exact Mass: 705.39
• IUPAC Name: N'-(2-aminophenyl)-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide
• SMILES: C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCCCCC(=O)Nc3ccccc3N)ccc2O[C@@H]1CN(C)Cc1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C42H51N5O5/c1-29-25-47(30(2)28-48)42(51)35-24-34(44-40(49)16-8-5-9-17-41(50)45-37-15-11-10-14-36(37)43)22-23-38(35)52-39(29)27-46(3)26-31-18-20-33(21-19-31)32-12-6-4-7-13-32/h4,6-7,10-15,18-24,29-30,39,48H,5,8-9,16-17,25-28,43H2,1-3H3,(H,44,49)(H,45,50)/t29-,30+,39-/m1/s1
• InChIKey: QOPCZHLWAXYGHR-MCXNGHLASA-N
• XLogP: 6.82
• TPSA: 137.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.90
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(2-aminophenyl)-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide (CID 44506202) is N'-(2-aminophenyl)-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide.

What is the SMILES notation for N'-(2-aminophenyl)-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide?

The canonical SMILES for N'-(2-aminophenyl)-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide is C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCCCCC(=O)Nc3ccccc3N)ccc2O[C@@H]1CN(C)Cc1ccc(-c2ccccc2)cc1.

What is the InChIKey of N'-(2-aminophenyl)-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide?

The InChIKey is QOPCZHLWAXYGHR-MCXNGHLASA-N. The full InChI is InChI=1S/C42H51N5O5/c1-29-25-47(30(2)28-48)42(51)35-24-34(44-40(49)16-8-5-9-17-41(50)45-37-15-11-10-14-36(37)43)22-23-38(35)52-39(29)27-46(3)26-31-18-20-33(21-19-31)32-12-6-4-7-13-32/h4,6-7,10-15,18-24,29-30,39,48H,5,8-9,16-17,25-28,43H2,1-3H3,(H,44,49)(H,45,50)/t29-,30+,39-/m1/s1.

What are the key properties of N'-(2-aminophenyl)-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide?

N'-(2-aminophenyl)-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide has a molecular weight of 705.90 g/mol, XLogP of 6.82, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminophenyl)-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide is sourced from PubChem (CID 44506202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).