benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-anilino-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C36H43N5O6 — CID 6478170

About benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-anilino-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-anilino-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 6478170) has the molecular formula C36H43N5O6 and a molecular weight of 641.77 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-anilino-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-anilino-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 6478170
• Molecular Formula: C36H43N5O6
• Molecular Weight: 641.77 g/mol
• Exact Mass: 641.32
• IUPAC Name: benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-anilino-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/C(=O)Nc1ccccc1)CCC(N)=O
• InChI: InChI=1S/C36H43N5O6/c1-25(2)22-30(41-36(46)47-24-27-14-8-4-9-15-27)35(45)40-31(23-26-12-6-3-7-13-26)34(44)39-29(18-20-32(37)42)19-21-33(43)38-28-16-10-5-11-17-28/h3-17,19,21,25,29-31H,18,20,22-24H2,1-2H3,(H2,37,42)(H,38,43)(H,39,44)(H,40,45)(H,41,46)/b21-19+/t29-,30-,31-/m0/s1
• InChIKey: ACAYEPJEVAVJCP-FIHJBQEISA-N
• XLogP: 4.00
• TPSA: 168.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.77
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-anilino-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-anilino-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 6478170) is benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-anilino-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-anilino-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-anilino-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/C(=O)Nc1ccccc1)CCC(N)=O.

What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-anilino-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is ACAYEPJEVAVJCP-FIHJBQEISA-N. The full InChI is InChI=1S/C36H43N5O6/c1-25(2)22-30(41-36(46)47-24-27-14-8-4-9-15-27)35(45)40-31(23-26-12-6-3-7-13-26)34(44)39-29(18-20-32(37)42)19-21-33(43)38-28-16-10-5-11-17-28/h3-17,19,21,25,29-31H,18,20,22-24H2,1-2H3,(H2,37,42)(H,38,43)(H,39,44)(H,40,45)(H,41,46)/b21-19+/t29-,30-,31-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-anilino-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-anilino-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 641.77 g/mol, XLogP of 4.00, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-anilino-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 6478170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).