(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-[3-[4-[3-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyphenyl]buta-1,3-diynyl]phenoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

C68H84N6O8 — CID 58384454

About (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-[3-[4-[3-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyphenyl]buta-1,3-diynyl]phenoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-[3-[4-[3-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyphenyl]buta-1,3-diynyl]phenoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (PubChem CID 58384454) has the molecular formula C68H84N6O8 and a molecular weight of 1113.45 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-[3-[4-[3-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyphenyl]buta-1,3-diynyl]phenoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-[3-[4-[3-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyphenyl]buta-1,3-diynyl]phenoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• PubChem CID: 58384454
• Molecular Formula: C68H84N6O8
• Molecular Weight: 1113.45 g/mol
• Exact Mass: 1112.64
• IUPAC Name: (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-[3-[4-[3-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyphenyl]buta-1,3-diynyl]phenoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• SMILES: CC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2cccc(C#CC#Cc3cccc(O[C@H]4C[C@@H](C(=O)N[C@@H]5CCCc6ccccc65)N(C(=O)[C@@H](NC(=O)[C@H](C)CC)C(C)(C)C)C4)c3)c2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
• InChI: InChI=1S/C68H84N6O8/c1-11-43(3)61(75)71-59(67(5,6)7)65(79)73-41-51(39-57(73)63(77)69-55-35-21-29-47-27-15-17-33-53(47)55)81-49-31-19-25-45(37-49)23-13-14-24-46-26-20-32-50(38-46)82-52-40-58(64(78)70-56-36-22-30-48-28-16-18-34-54(48)56)74(42-52)66(80)60(68(8,9)10)72-62(76)44(4)12-2/h15-20,25-28,31-34,37-38,43-44,51-52,55-60H,11-12,21-22,29-30,35-36,39-42H2,1-10H3,(H,69,77)(H,70,78)(H,71,75)(H,72,76)/t43-,44-,51+,52+,55-,56-,57+,58+,59-,60-/m1/s1
• InChIKey: DKDNDWMISTZMPX-DPAZTQJTSA-N
• XLogP: 9.33
• TPSA: 175.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1113.45
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-[3-[4-[3-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyphenyl]buta-1,3-diynyl]phenoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-[3-[4-[3-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyphenyl]buta-1,3-diynyl]phenoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (CID 58384454) is (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-[3-[4-[3-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyphenyl]buta-1,3-diynyl]phenoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-[3-[4-[3-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyphenyl]buta-1,3-diynyl]phenoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-[3-[4-[3-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyphenyl]buta-1,3-diynyl]phenoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2cccc(C#CC#Cc3cccc(O[C@H]4C[C@@H](C(=O)N[C@@H]5CCCc6ccccc65)N(C(=O)[C@@H](NC(=O)[C@H](C)CC)C(C)(C)C)C4)c3)c2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C.

What is the InChIKey of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-[3-[4-[3-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyphenyl]buta-1,3-diynyl]phenoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The InChIKey is DKDNDWMISTZMPX-DPAZTQJTSA-N. The full InChI is InChI=1S/C68H84N6O8/c1-11-43(3)61(75)71-59(67(5,6)7)65(79)73-41-51(39-57(73)63(77)69-55-35-21-29-47-27-15-17-33-53(47)55)81-49-31-19-25-45(37-49)23-13-14-24-46-26-20-32-50(38-46)82-52-40-58(64(78)70-56-36-22-30-48-28-16-18-34-54(48)56)74(42-52)66(80)60(68(8,9)10)72-62(76)44(4)12-2/h15-20,25-28,31-34,37-38,43-44,51-52,55-60H,11-12,21-22,29-30,35-36,39-42H2,1-10H3,(H,69,77)(H,70,78)(H,71,75)(H,72,76)/t43-,44-,51+,52+,55-,56-,57+,58+,59-,60-/m1/s1.

What are the key properties of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-[3-[4-[3-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyphenyl]buta-1,3-diynyl]phenoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-[3-[4-[3-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyphenyl]buta-1,3-diynyl]phenoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 1113.45 g/mol, XLogP of 9.33, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-[3-[4-[3-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyphenyl]buta-1,3-diynyl]phenoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58384454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).