methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[2-[2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-phenylpropanoyl]amino]propanoate

C56H52N6O8 — CID 11228422

About methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[2-[2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-phenylpropanoyl]amino]propanoate

methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[2-[2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-phenylpropanoyl]amino]propanoate (PubChem CID 11228422) has the molecular formula C56H52N6O8 and a molecular weight of 937.07 g/mol. Its IUPAC name is methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[2-[2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-phenylpropanoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[2-[2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-phenylpropanoyl]amino]propanoate
• PubChem CID: 11228422
• Molecular Formula: C56H52N6O8
• Molecular Weight: 937.07 g/mol
• Exact Mass: 936.38
• IUPAC Name: methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[2-[2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-phenylpropanoyl]amino]propanoate
• SMILES: COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1-c1ccccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC
• InChI: InChI=1S/C56H52N6O8/c1-69-55(67)49(31-37-33-57-45-27-15-13-21-39(37)45)61-53(65)47(29-35-17-5-3-6-18-35)59-51(63)43-25-11-9-23-41(43)42-24-10-12-26-44(42)52(64)60-48(30-36-19-7-4-8-20-36)54(66)62-50(56(68)70-2)32-38-34-58-46-28-16-14-22-40(38)46/h3-28,33-34,47-50,57-58H,29-32H2,1-2H3,(H,59,63)(H,60,64)(H,61,65)(H,62,66)/t47-,48-,49-,50-/m0/s1
• InChIKey: LDHTXEVSBZHWSE-SIAPTGDMSA-N
• XLogP: 6.80
• TPSA: 200.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.07
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[2-[2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-phenylpropanoyl]amino]propanoate?

The IUPAC name of methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[2-[2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-phenylpropanoyl]amino]propanoate (CID 11228422) is methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[2-[2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-phenylpropanoyl]amino]propanoate.

What is the SMILES notation for methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[2-[2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-phenylpropanoyl]amino]propanoate?

The canonical SMILES for methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[2-[2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-phenylpropanoyl]amino]propanoate is COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1-c1ccccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC.

What is the InChIKey of methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[2-[2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-phenylpropanoyl]amino]propanoate?

The InChIKey is LDHTXEVSBZHWSE-SIAPTGDMSA-N. The full InChI is InChI=1S/C56H52N6O8/c1-69-55(67)49(31-37-33-57-45-27-15-13-21-39(37)45)61-53(65)47(29-35-17-5-3-6-18-35)59-51(63)43-25-11-9-23-41(43)42-24-10-12-26-44(42)52(64)60-48(30-36-19-7-4-8-20-36)54(66)62-50(56(68)70-2)32-38-34-58-46-28-16-14-22-40(38)46/h3-28,33-34,47-50,57-58H,29-32H2,1-2H3,(H,59,63)(H,60,64)(H,61,65)(H,62,66)/t47-,48-,49-,50-/m0/s1.

What are the key properties of methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[2-[2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-phenylpropanoyl]amino]propanoate?

methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[2-[2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-phenylpropanoyl]amino]propanoate has a molecular weight of 937.07 g/mol, XLogP of 6.80, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[2-[2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-phenylpropanoyl]amino]propanoate is sourced from PubChem (CID 11228422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).