N-(2-aminophenyl)-N'-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide

C33H43N5O7S2 — CID 44507957

About N-(2-aminophenyl)-N'-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide

N-(2-aminophenyl)-N'-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide (PubChem CID 44507957) has the molecular formula C33H43N5O7S2 and a molecular weight of 685.87 g/mol. Its IUPAC name is N-(2-aminophenyl)-N'-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-N'-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide
• PubChem CID: 44507957
• Molecular Formula: C33H43N5O7S2
• Molecular Weight: 685.87 g/mol
• Exact Mass: 685.26
• IUPAC Name: N-(2-aminophenyl)-N'-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide
• SMILES: C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)CCCCCC(=O)Nc3ccccc3N)c2O[C@@H]1CN(C)S(=O)(=O)c1cccs1
• InChI: InChI=1S/C33H43N5O7S2/c1-22-19-38(23(2)21-39)33(42)24-11-9-14-27(32(24)45-28(22)20-37(3)47(43,44)31-17-10-18-46-31)36-30(41)16-6-4-5-15-29(40)35-26-13-8-7-12-25(26)34/h7-14,17-18,22-23,28,39H,4-6,15-16,19-21,34H2,1-3H3,(H,35,40)(H,36,41)/t22-,23+,28-/m1/s1
• InChIKey: VCDIBDKKKIBXBX-AWVRMFGXSA-N
• XLogP: 4.40
• TPSA: 171.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.87
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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(thiophen-2-ylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide?

The IUPAC name of N-(2-aminophenyl)-N'-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide (CID 44507957) is N-(2-aminophenyl)-N'-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide.

What is the SMILES notation for N-(2-aminophenyl)-N'-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide?

The canonical SMILES for N-(2-aminophenyl)-N'-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide is C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)CCCCCC(=O)Nc3ccccc3N)c2O[C@@H]1CN(C)S(=O)(=O)c1cccs1.

What is the InChIKey of N-(2-aminophenyl)-N'-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide?

The InChIKey is VCDIBDKKKIBXBX-AWVRMFGXSA-N. The full InChI is InChI=1S/C33H43N5O7S2/c1-22-19-38(23(2)21-39)33(42)24-11-9-14-27(32(24)45-28(22)20-37(3)47(43,44)31-17-10-18-46-31)36-30(41)16-6-4-5-15-29(40)35-26-13-8-7-12-25(26)34/h7-14,17-18,22-23,28,39H,4-6,15-16,19-21,34H2,1-3H3,(H,35,40)(H,36,41)/t22-,23+,28-/m1/s1.

What are the key properties of N-(2-aminophenyl)-N'-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide?

N-(2-aminophenyl)-N'-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide has a molecular weight of 685.87 g/mol, XLogP of 4.40, 14 rotatable bonds, 4 hydrogen bond donors, and 9 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(thiophen-2-ylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide is sourced from PubChem (CID 44507957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).