N-[(2S)-1-[[1-(benzotriazol-1-yloxy)-2-hydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide

C46H62N8O8 — CID 134557994

About N-[(2S)-1-[[1-(benzotriazol-1-yloxy)-2-hydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide

N-[(2S)-1-[[1-(benzotriazol-1-yloxy)-2-hydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide (PubChem CID 134557994) has the molecular formula C46H62N8O8 and a molecular weight of 855.05 g/mol. Its IUPAC name is N-[(2S)-1-[[1-(benzotriazol-1-yloxy)-2-hydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[1-(benzotriazol-1-yloxy)-2-hydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide
• PubChem CID: 134557994
• Molecular Formula: C46H62N8O8
• Molecular Weight: 855.05 g/mol
• Exact Mass: 854.47
• IUPAC Name: N-[(2S)-1-[[1-(benzotriazol-1-yloxy)-2-hydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide
• SMILES: CC(C)CC(NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)C(C)(O)COn1nnc2ccccc21
• InChI: InChI=1S/C46H62N8O8/c1-31(2)26-37(42(56)46(5,60)30-62-54-40-19-13-12-18-35(40)51-52-54)48-45(59)39(28-34-16-10-7-11-17-34)50-44(58)38(27-32(3)4)49-43(57)36(21-20-33-14-8-6-9-15-33)47-41(55)29-53-22-24-61-25-23-53/h6-19,31-32,36-39,60H,20-30H2,1-5H3,(H,47,55)(H,48,59)(H,49,57)(H,50,58)/t36-,37?,38?,39-,46?/m0/s1
• InChIKey: NTNBKSBDKHBDPF-IRZAXINMSA-N
• XLogP: 2.42
• TPSA: 206.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.05
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[1-(benzotriazol-1-yloxy)-2-hydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide?

The IUPAC name of N-[(2S)-1-[[1-(benzotriazol-1-yloxy)-2-hydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide (CID 134557994) is N-[(2S)-1-[[1-(benzotriazol-1-yloxy)-2-hydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide.

What is the SMILES notation for N-[(2S)-1-[[1-(benzotriazol-1-yloxy)-2-hydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide?

The canonical SMILES for N-[(2S)-1-[[1-(benzotriazol-1-yloxy)-2-hydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide is CC(C)CC(NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)C(C)(O)COn1nnc2ccccc21.

What is the InChIKey of N-[(2S)-1-[[1-(benzotriazol-1-yloxy)-2-hydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide?

The InChIKey is NTNBKSBDKHBDPF-IRZAXINMSA-N. The full InChI is InChI=1S/C46H62N8O8/c1-31(2)26-37(42(56)46(5,60)30-62-54-40-19-13-12-18-35(40)51-52-54)48-45(59)39(28-34-16-10-7-11-17-34)50-44(58)38(27-32(3)4)49-43(57)36(21-20-33-14-8-6-9-15-33)47-41(55)29-53-22-24-61-25-23-53/h6-19,31-32,36-39,60H,20-30H2,1-5H3,(H,47,55)(H,48,59)(H,49,57)(H,50,58)/t36-,37?,38?,39-,46?/m0/s1.

What are the key properties of N-[(2S)-1-[[1-(benzotriazol-1-yloxy)-2-hydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide?

N-[(2S)-1-[[1-(benzotriazol-1-yloxy)-2-hydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide has a molecular weight of 855.05 g/mol, XLogP of 2.42, 23 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[1-(benzotriazol-1-yloxy)-2-hydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide is sourced from PubChem (CID 134557994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).