benzyl (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methoxyacetyl)amino]propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoate

C41H50N6O8 — CID 10700281

About benzyl (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methoxyacetyl)amino]propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoate

benzyl (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methoxyacetyl)amino]propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoate (PubChem CID 10700281) has the molecular formula C41H50N6O8 and a molecular weight of 754.89 g/mol. Its IUPAC name is benzyl (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methoxyacetyl)amino]propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: benzyl (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methoxyacetyl)amino]propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoate
• PubChem CID: 10700281
• Molecular Formula: C41H50N6O8
• Molecular Weight: 754.89 g/mol
• Exact Mass: 754.37
• IUPAC Name: benzyl (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methoxyacetyl)amino]propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoate
• SMILES: CCCC[C@@H](C(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)COC
• InChI: InChI=1S/C41H50N6O8/c1-4-5-20-35(47(2)41(53)34(44-36(48)26-54-3)22-29-24-43-31-19-13-12-18-30(29)31)40(52)46-33(23-37(49)55-25-28-16-10-7-11-17-28)39(51)45-32(38(42)50)21-27-14-8-6-9-15-27/h6-19,24,32-35,43H,4-5,20-23,25-26H2,1-3H3,(H2,42,50)(H,44,48)(H,45,51)(H,46,52)/t32-,33-,34-,35-/m0/s1
• InChIKey: GAYQRLMTVAZJOQ-BBACVFHCSA-N
• XLogP: 2.69
• TPSA: 202.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	754.89
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methoxyacetyl)amino]propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoate?

The IUPAC name of benzyl (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methoxyacetyl)amino]propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoate (CID 10700281) is benzyl (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methoxyacetyl)amino]propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoate.

What is the SMILES notation for benzyl (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methoxyacetyl)amino]propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoate?

The canonical SMILES for benzyl (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methoxyacetyl)amino]propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoate is CCCC[C@@H](C(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)COC.

What is the InChIKey of benzyl (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methoxyacetyl)amino]propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoate?

The InChIKey is GAYQRLMTVAZJOQ-BBACVFHCSA-N. The full InChI is InChI=1S/C41H50N6O8/c1-4-5-20-35(47(2)41(53)34(44-36(48)26-54-3)22-29-24-43-31-19-13-12-18-30(29)31)40(52)46-33(23-37(49)55-25-28-16-10-7-11-17-28)39(51)45-32(38(42)50)21-27-14-8-6-9-15-27/h6-19,24,32-35,43H,4-5,20-23,25-26H2,1-3H3,(H2,42,50)(H,44,48)(H,45,51)(H,46,52)/t32-,33-,34-,35-/m0/s1.

What are the key properties of benzyl (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methoxyacetyl)amino]propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoate?

benzyl (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methoxyacetyl)amino]propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoate has a molecular weight of 754.89 g/mol, XLogP of 2.69, 21 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methoxyacetyl)amino]propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoate is sourced from PubChem (CID 10700281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).