1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[4-[(E)-3-[4-[2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propyl]phenoxy]prop-2-enoxy]phenyl]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

C59H74N8O8 — CID 59512038

About 1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[4-[(E)-3-[4-[2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propyl]phenoxy]prop-2-enoxy]phenyl]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[4-[(E)-3-[4-[2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propyl]phenoxy]prop-2-enoxy]phenyl]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (PubChem CID 59512038) has the molecular formula C59H74N8O8 and a molecular weight of 1023.29 g/mol. Its IUPAC name is 1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[4-[(E)-3-[4-[2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propyl]phenoxy]prop-2-enoxy]phenyl]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[4-[(E)-3-[4-[2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propyl]phenoxy]prop-2-enoxy]phenyl]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• PubChem CID: 59512038
• Molecular Formula: C59H74N8O8
• Molecular Weight: 1023.29 g/mol
• Exact Mass: 1022.56
• IUPAC Name: 1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[4-[(E)-3-[4-[2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propyl]phenoxy]prop-2-enoxy]phenyl]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)NC(Cc1ccc(O/C=C/COc2ccc(C[C@H](NC(=O)[C@H](C)NC)C(=O)N3CCCC3C(=O)N[C@@H]3CCCc4ccccc43)cc2)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21
• InChI: InChI=1S/C59H74N8O8/c1-38(60-3)54(68)64-50(58(72)66-32-11-22-52(66)56(70)62-48-20-9-16-42-14-5-7-18-46(42)48)36-40-24-28-44(29-25-40)74-34-13-35-75-45-30-26-41(27-31-45)37-51(65-55(69)39(2)61-4)59(73)67-33-12-23-53(67)57(71)63-49-21-10-17-43-15-6-8-19-47(43)49/h5-8,13-15,18-19,24-31,34,38-39,48-53,60-61H,9-12,16-17,20-23,32-33,35-37H2,1-4H3,(H,62,70)(H,63,71)(H,64,68)(H,65,69)/b34-13+/t38-,39-,48+,49+,50?,51-,52-,53?/m0/s1
• InChIKey: GXPKUYKLQONTAF-JQYHIDSMSA-N
• XLogP: 5.30
• TPSA: 199.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.29
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[4-[(E)-3-[4-[2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propyl]phenoxy]prop-2-enoxy]phenyl]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[4-[(E)-3-[4-[2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propyl]phenoxy]prop-2-enoxy]phenyl]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (CID 59512038) is 1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[4-[(E)-3-[4-[2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propyl]phenoxy]prop-2-enoxy]phenyl]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[4-[(E)-3-[4-[2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propyl]phenoxy]prop-2-enoxy]phenyl]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[4-[(E)-3-[4-[2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propyl]phenoxy]prop-2-enoxy]phenyl]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)NC(Cc1ccc(O/C=C/COc2ccc(C[C@H](NC(=O)[C@H](C)NC)C(=O)N3CCCC3C(=O)N[C@@H]3CCCc4ccccc43)cc2)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21.

What is the InChIKey of 1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[4-[(E)-3-[4-[2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propyl]phenoxy]prop-2-enoxy]phenyl]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The InChIKey is GXPKUYKLQONTAF-JQYHIDSMSA-N. The full InChI is InChI=1S/C59H74N8O8/c1-38(60-3)54(68)64-50(58(72)66-32-11-22-52(66)56(70)62-48-20-9-16-42-14-5-7-18-46(42)48)36-40-24-28-44(29-25-40)74-34-13-35-75-45-30-26-41(27-31-45)37-51(65-55(69)39(2)61-4)59(73)67-33-12-23-53(67)57(71)63-49-21-10-17-43-15-6-8-19-47(43)49/h5-8,13-15,18-19,24-31,34,38-39,48-53,60-61H,9-12,16-17,20-23,32-33,35-37H2,1-4H3,(H,62,70)(H,63,71)(H,64,68)(H,65,69)/b34-13+/t38-,39-,48+,49+,50?,51-,52-,53?/m0/s1.

What are the key properties of 1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[4-[(E)-3-[4-[2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propyl]phenoxy]prop-2-enoxy]phenyl]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[4-[(E)-3-[4-[2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propyl]phenoxy]prop-2-enoxy]phenyl]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 1023.29 g/mol, XLogP of 5.30, 21 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[4-[(E)-3-[4-[2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propyl]phenoxy]prop-2-enoxy]phenyl]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59512038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).