methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-2-carbonyl]amino]-4-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate

C47H59N7O8 — CID 10996499

About methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-2-carbonyl]amino]-4-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-2-carbonyl]amino]-4-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate (PubChem CID 10996499) has the molecular formula C47H59N7O8 and a molecular weight of 850.03 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-2-carbonyl]amino]-4-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-2-carbonyl]amino]-4-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
• PubChem CID: 10996499
• Molecular Formula: C47H59N7O8
• Molecular Weight: 850.03 g/mol
• Exact Mass: 849.44
• IUPAC Name: methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-2-carbonyl]amino]-4-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
• SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H]1CCCCN1C(=O)[C@H](Cc1cncn1C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C47H59N7O8/c1-47(2,3)62-46(60)52-38(29-35-30-48-31-53(35)4)44(58)54-26-16-15-23-40(54)43(57)49-36(25-24-32-17-9-6-10-18-32)41(55)50-37(27-33-19-11-7-12-20-33)42(56)51-39(45(59)61-5)28-34-21-13-8-14-22-34/h6-14,17-22,30-31,36-40H,15-16,23-29H2,1-5H3,(H,49,57)(H,50,55)(H,51,56)(H,52,60)/t36-,37-,38-,39-,40+/m0/s1
• InChIKey: MGMLTTAVJZIRBT-WAPOXTMRSA-N
• XLogP: 3.98
• TPSA: 190.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	850.03
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-2-carbonyl]amino]-4-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate?

The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-2-carbonyl]amino]-4-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate (CID 10996499) is methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-2-carbonyl]amino]-4-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-2-carbonyl]amino]-4-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate?

The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-2-carbonyl]amino]-4-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H]1CCCCN1C(=O)[C@H](Cc1cncn1C)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-2-carbonyl]amino]-4-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate?

The InChIKey is MGMLTTAVJZIRBT-WAPOXTMRSA-N. The full InChI is InChI=1S/C47H59N7O8/c1-47(2,3)62-46(60)52-38(29-35-30-48-31-53(35)4)44(58)54-26-16-15-23-40(54)43(57)49-36(25-24-32-17-9-6-10-18-32)41(55)50-37(27-33-19-11-7-12-20-33)42(56)51-39(45(59)61-5)28-34-21-13-8-14-22-34/h6-14,17-22,30-31,36-40H,15-16,23-29H2,1-5H3,(H,49,57)(H,50,55)(H,51,56)(H,52,60)/t36-,37-,38-,39-,40+/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-2-carbonyl]amino]-4-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate?

methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-2-carbonyl]amino]-4-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate has a molecular weight of 850.03 g/mol, XLogP of 3.98, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-2-carbonyl]amino]-4-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 10996499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).