N-[(2S,3S)-2-[[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-1,3-benzothiazole-2-carboxamide

C38H40N6O5S — CID 44507968

About N-[(2S,3S)-2-[[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-1,3-benzothiazole-2-carboxamide

N-[(2S,3S)-2-[[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-1,3-benzothiazole-2-carboxamide (PubChem CID 44507968) has the molecular formula C38H40N6O5S and a molecular weight of 692.84 g/mol. Its IUPAC name is N-[(2S,3S)-2-[[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-2-[[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-1,3-benzothiazole-2-carboxamide
• PubChem CID: 44507968
• Molecular Formula: C38H40N6O5S
• Molecular Weight: 692.84 g/mol
• Exact Mass: 692.28
• IUPAC Name: N-[(2S,3S)-2-[[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-1,3-benzothiazole-2-carboxamide
• SMILES: C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)c3nc4ccccc4s3)c2O[C@@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1
• InChI: InChI=1S/C38H40N6O5S/c1-23-19-44(24(2)22-45)38(48)27-9-8-13-31(41-36(47)37-42-30-12-6-7-14-33(30)50-37)34(27)49-32(23)21-43(3)20-25-15-17-26(18-16-25)35(46)40-29-11-5-4-10-28(29)39/h4-18,23-24,32,45H,19-22,39H2,1-3H3,(H,40,46)(H,41,47)/t23-,24-,32+/m0/s1
• InChIKey: QLYAZMSBNLAUET-TXAHVWHTSA-N
• XLogP: 5.74
• TPSA: 150.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.84
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-2-[[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-1,3-benzothiazole-2-carboxamide?

The IUPAC name of N-[(2S,3S)-2-[[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-1,3-benzothiazole-2-carboxamide (CID 44507968) is N-[(2S,3S)-2-[[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-1,3-benzothiazole-2-carboxamide.

What is the SMILES notation for N-[(2S,3S)-2-[[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-1,3-benzothiazole-2-carboxamide?

The canonical SMILES for N-[(2S,3S)-2-[[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-1,3-benzothiazole-2-carboxamide is C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)c3nc4ccccc4s3)c2O[C@@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1.

What is the InChIKey of N-[(2S,3S)-2-[[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-1,3-benzothiazole-2-carboxamide?

The InChIKey is QLYAZMSBNLAUET-TXAHVWHTSA-N. The full InChI is InChI=1S/C38H40N6O5S/c1-23-19-44(24(2)22-45)38(48)27-9-8-13-31(41-36(47)37-42-30-12-6-7-14-33(30)50-37)34(27)49-32(23)21-43(3)20-25-15-17-26(18-16-25)35(46)40-29-11-5-4-10-28(29)39/h4-18,23-24,32,45H,19-22,39H2,1-3H3,(H,40,46)(H,41,47)/t23-,24-,32+/m0/s1.

What are the key properties of N-[(2S,3S)-2-[[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-1,3-benzothiazole-2-carboxamide?

N-[(2S,3S)-2-[[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 692.84 g/mol, XLogP of 5.74, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-2-[[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 44507968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).