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

C33H48N6O6 — CID 54631249

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

N'-(2-aminophenyl)-N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(propan-2-ylcarbamoyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide (PubChem CID 54631249) has the molecular formula C33H48N6O6 and a molecular weight of 624.78 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(propan-2-ylcarbamoyl)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-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(propan-2-ylcarbamoyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide
• PubChem CID: 54631249
• Molecular Formula: C33H48N6O6
• Molecular Weight: 624.78 g/mol
• Exact Mass: 624.36
• IUPAC Name: N'-(2-aminophenyl)-N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(propan-2-ylcarbamoyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide
• SMILES: CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)CCCCCC(=O)Nc3ccccc3N)cc2C(=O)N([C@H](C)CO)C[C@H]1C
• InChI: InChI=1S/C33H48N6O6/c1-21(2)35-33(44)38(5)19-29-22(3)18-39(23(4)20-40)32(43)25-17-24(15-16-28(25)45-29)36-30(41)13-7-6-8-14-31(42)37-27-12-10-9-11-26(27)34/h9-12,15-17,21-23,29,40H,6-8,13-14,18-20,34H2,1-5H3,(H,35,44)(H,36,41)(H,37,42)/t22-,23-,29-/m1/s1
• InChIKey: WNBCDBMMUZRYFC-VDWGHMIBSA-N
• XLogP: 4.07
• TPSA: 166.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.78
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	5
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-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(propan-2-ylcarbamoyl)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-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(propan-2-ylcarbamoyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide (CID 54631249) is N'-(2-aminophenyl)-N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(propan-2-ylcarbamoyl)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-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(propan-2-ylcarbamoyl)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-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(propan-2-ylcarbamoyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide is CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)CCCCCC(=O)Nc3ccccc3N)cc2C(=O)N([C@H](C)CO)C[C@H]1C.

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

The InChIKey is WNBCDBMMUZRYFC-VDWGHMIBSA-N. The full InChI is InChI=1S/C33H48N6O6/c1-21(2)35-33(44)38(5)19-29-22(3)18-39(23(4)20-40)32(43)25-17-24(15-16-28(25)45-29)36-30(41)13-7-6-8-14-31(42)37-27-12-10-9-11-26(27)34/h9-12,15-17,21-23,29,40H,6-8,13-14,18-20,34H2,1-5H3,(H,35,44)(H,36,41)(H,37,42)/t22-,23-,29-/m1/s1.

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

N'-(2-aminophenyl)-N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(propan-2-ylcarbamoyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide has a molecular weight of 624.78 g/mol, XLogP of 4.07, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminophenyl)-N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(propan-2-ylcarbamoyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide is sourced from PubChem (CID 54631249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).