benzyl (3R)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoate

C44H55N7O9S — CID 125154707

About benzyl (3R)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoate

benzyl (3R)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoate (PubChem CID 125154707) has the molecular formula C44H55N7O9S and a molecular weight of 858.03 g/mol. Its IUPAC name is benzyl (3R)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: benzyl (3R)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoate
• PubChem CID: 125154707
• Molecular Formula: C44H55N7O9S
• Molecular Weight: 858.03 g/mol
• Exact Mass: 857.38
• IUPAC Name: benzyl (3R)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoate
• SMILES: CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C44H55N7O9S/c1-44(2,3)60-43(58)46-21-19-37(52)48-35(24-30-26-47-32-18-12-11-17-31(30)32)41(56)49-33(20-22-61-4)40(55)51-36(25-38(53)59-27-29-15-9-6-10-16-29)42(57)50-34(39(45)54)23-28-13-7-5-8-14-28/h5-18,26,33-36,47H,19-25,27H2,1-4H3,(H2,45,54)(H,46,58)(H,48,52)(H,49,56)(H,50,57)(H,51,55)/t33-,34-,35-,36+/m0/s1
• InChIKey: RUTLSXBFPVGFFZ-SKXFTCKDSA-N
• XLogP: 3.18
• TPSA: 239.91 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.03
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoate?

The IUPAC name of benzyl (3R)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoate (CID 125154707) is benzyl (3R)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoate.

What is the SMILES notation for benzyl (3R)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoate?

The canonical SMILES for benzyl (3R)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoate is CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.

What is the InChIKey of benzyl (3R)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoate?

The InChIKey is RUTLSXBFPVGFFZ-SKXFTCKDSA-N. The full InChI is InChI=1S/C44H55N7O9S/c1-44(2,3)60-43(58)46-21-19-37(52)48-35(24-30-26-47-32-18-12-11-17-31(30)32)41(56)49-33(20-22-61-4)40(55)51-36(25-38(53)59-27-29-15-9-6-10-16-29)42(57)50-34(39(45)54)23-28-13-7-5-8-14-28/h5-18,26,33-36,47H,19-25,27H2,1-4H3,(H2,45,54)(H,46,58)(H,48,52)(H,49,56)(H,50,57)(H,51,55)/t33-,34-,35-,36+/m0/s1.

What are the key properties of benzyl (3R)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoate?

benzyl (3R)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoate has a molecular weight of 858.03 g/mol, XLogP of 3.18, 22 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3R)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoate is sourced from PubChem (CID 125154707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).