methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S,4R)-4-[(2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]-1-pyridin-4-ylpyrrolidine-2-carbonyl]amino]propanoate

C43H49N7O7 — CID 102276069

About methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S,4R)-4-[(2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]-1-pyridin-4-ylpyrrolidine-2-carbonyl]amino]propanoate

methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S,4R)-4-[(2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]-1-pyridin-4-ylpyrrolidine-2-carbonyl]amino]propanoate (PubChem CID 102276069) has the molecular formula C43H49N7O7 and a molecular weight of 775.91 g/mol. Its IUPAC name is methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S,4R)-4-[(2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]-1-pyridin-4-ylpyrrolidine-2-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S,4R)-4-[(2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]-1-pyridin-4-ylpyrrolidine-2-carbonyl]amino]propanoate
• PubChem CID: 102276069
• Molecular Formula: C43H49N7O7
• Molecular Weight: 775.91 g/mol
• Exact Mass: 775.37
• IUPAC Name: methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S,4R)-4-[(2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]-1-pyridin-4-ylpyrrolidine-2-carbonyl]amino]propanoate
• SMILES: COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1C[C@@H](C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)CN1c1ccncc1
• InChI: InChI=1S/C43H49N7O7/c1-43(2,3)57-42(55)48-34(20-26-23-45-32-12-7-5-10-30(26)32)40(53)49-19-9-14-36(49)38(51)28-22-37(50(25-28)29-15-17-44-18-16-29)39(52)47-35(41(54)56-4)21-27-24-46-33-13-8-6-11-31(27)33/h5-8,10-13,15-18,23-24,28,34-37,45-46H,9,14,19-22,25H2,1-4H3,(H,47,52)(H,48,55)/t28-,34+,35+,36+,37+/m1/s1
• InChIKey: HPCWOQBVCGOSMM-HSTIBASBSA-N
• XLogP: 4.84
• TPSA: 178.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	775.91
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S,4R)-4-[(2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]-1-pyridin-4-ylpyrrolidine-2-carbonyl]amino]propanoate?

The IUPAC name of methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S,4R)-4-[(2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]-1-pyridin-4-ylpyrrolidine-2-carbonyl]amino]propanoate (CID 102276069) is methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S,4R)-4-[(2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]-1-pyridin-4-ylpyrrolidine-2-carbonyl]amino]propanoate.

What is the SMILES notation for methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S,4R)-4-[(2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]-1-pyridin-4-ylpyrrolidine-2-carbonyl]amino]propanoate?

The canonical SMILES for methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S,4R)-4-[(2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]-1-pyridin-4-ylpyrrolidine-2-carbonyl]amino]propanoate is COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1C[C@@H](C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)CN1c1ccncc1.

What is the InChIKey of methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S,4R)-4-[(2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]-1-pyridin-4-ylpyrrolidine-2-carbonyl]amino]propanoate?

The InChIKey is HPCWOQBVCGOSMM-HSTIBASBSA-N. The full InChI is InChI=1S/C43H49N7O7/c1-43(2,3)57-42(55)48-34(20-26-23-45-32-12-7-5-10-30(26)32)40(53)49-19-9-14-36(49)38(51)28-22-37(50(25-28)29-15-17-44-18-16-29)39(52)47-35(41(54)56-4)21-27-24-46-33-13-8-6-11-31(27)33/h5-8,10-13,15-18,23-24,28,34-37,45-46H,9,14,19-22,25H2,1-4H3,(H,47,52)(H,48,55)/t28-,34+,35+,36+,37+/m1/s1.

What are the key properties of methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S,4R)-4-[(2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]-1-pyridin-4-ylpyrrolidine-2-carbonyl]amino]propanoate?

methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S,4R)-4-[(2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]-1-pyridin-4-ylpyrrolidine-2-carbonyl]amino]propanoate has a molecular weight of 775.91 g/mol, XLogP of 4.84, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S,4R)-4-[(2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]-1-pyridin-4-ylpyrrolidine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 102276069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).