(2S)-2-(methylamino)-N-[(2S)-3-[4-[(E)-4-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]propyl]phenoxy]but-2-enoxy]phenyl]-1-oxo-1-[2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]propan-2-yl]propanamide

C62H78N6O8 — CID 159009726

About (2S)-2-(methylamino)-N-[(2S)-3-[4-[(E)-4-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]propyl]phenoxy]but-2-enoxy]phenyl]-1-oxo-1-[2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]propan-2-yl]propanamide

(2S)-2-(methylamino)-N-[(2S)-3-[4-[(E)-4-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]propyl]phenoxy]but-2-enoxy]phenyl]-1-oxo-1-[2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]propan-2-yl]propanamide (PubChem CID 159009726) has the molecular formula C62H78N6O8 and a molecular weight of 1035.34 g/mol. Its IUPAC name is (2S)-2-(methylamino)-N-[(2S)-3-[4-[(E)-4-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]propyl]phenoxy]but-2-enoxy]phenyl]-1-oxo-1-[2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]propan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-(methylamino)-N-[(2S)-3-[4-[(E)-4-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]propyl]phenoxy]but-2-enoxy]phenyl]-1-oxo-1-[2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]propan-2-yl]propanamide
• PubChem CID: 159009726
• Molecular Formula: C62H78N6O8
• Molecular Weight: 1035.34 g/mol
• Exact Mass: 1034.59
• IUPAC Name: (2S)-2-(methylamino)-N-[(2S)-3-[4-[(E)-4-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]propyl]phenoxy]but-2-enoxy]phenyl]-1-oxo-1-[2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]propan-2-yl]propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(OC/C=C/COc2ccc(C[C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3C(=O)C[C@@H]3CCCc4ccccc43)cc2)cc1)C(=O)N1CCCC1C(=O)C[C@@H]1CCCc2ccccc21
• InChI: InChI=1S/C62H78N6O8/c1-41(63-3)59(71)65-53(61(73)67-33-13-23-55(67)57(69)39-47-19-11-17-45-15-5-7-21-51(45)47)37-43-25-29-49(30-26-43)75-35-9-10-36-76-50-31-27-44(28-32-50)38-54(66-60(72)42(2)64-4)62(74)68-34-14-24-56(68)58(70)40-48-20-12-18-46-16-6-8-22-52(46)48/h5-10,15-16,21-22,25-32,41-42,47-48,53-56,63-64H,11-14,17-20,23-24,33-40H2,1-4H3,(H,65,71)(H,66,72)/b10-9+/t41-,42-,47-,48-,53-,54-,55-,56?/m0/s1
• InChIKey: JSIHUPMRZSIGOC-RTRVEZHLSA-N
• XLogP: 7.11
• TPSA: 175.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1035.34
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-N-[(2S)-3-[4-[(E)-4-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]propyl]phenoxy]but-2-enoxy]phenyl]-1-oxo-1-[2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]propan-2-yl]propanamide?

The IUPAC name of (2S)-2-(methylamino)-N-[(2S)-3-[4-[(E)-4-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]propyl]phenoxy]but-2-enoxy]phenyl]-1-oxo-1-[2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]propan-2-yl]propanamide (CID 159009726) is (2S)-2-(methylamino)-N-[(2S)-3-[4-[(E)-4-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]propyl]phenoxy]but-2-enoxy]phenyl]-1-oxo-1-[2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]propan-2-yl]propanamide.

What is the SMILES notation for (2S)-2-(methylamino)-N-[(2S)-3-[4-[(E)-4-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]propyl]phenoxy]but-2-enoxy]phenyl]-1-oxo-1-[2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]propan-2-yl]propanamide?

The canonical SMILES for (2S)-2-(methylamino)-N-[(2S)-3-[4-[(E)-4-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]propyl]phenoxy]but-2-enoxy]phenyl]-1-oxo-1-[2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]propan-2-yl]propanamide is CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(OC/C=C/COc2ccc(C[C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3C(=O)C[C@@H]3CCCc4ccccc43)cc2)cc1)C(=O)N1CCCC1C(=O)C[C@@H]1CCCc2ccccc21.

What is the InChIKey of (2S)-2-(methylamino)-N-[(2S)-3-[4-[(E)-4-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]propyl]phenoxy]but-2-enoxy]phenyl]-1-oxo-1-[2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]propan-2-yl]propanamide?

The InChIKey is JSIHUPMRZSIGOC-RTRVEZHLSA-N. The full InChI is InChI=1S/C62H78N6O8/c1-41(63-3)59(71)65-53(61(73)67-33-13-23-55(67)57(69)39-47-19-11-17-45-15-5-7-21-51(45)47)37-43-25-29-49(30-26-43)75-35-9-10-36-76-50-31-27-44(28-32-50)38-54(66-60(72)42(2)64-4)62(74)68-34-14-24-56(68)58(70)40-48-20-12-18-46-16-6-8-22-52(46)48/h5-10,15-16,21-22,25-32,41-42,47-48,53-56,63-64H,11-14,17-20,23-24,33-40H2,1-4H3,(H,65,71)(H,66,72)/b10-9+/t41-,42-,47-,48-,53-,54-,55-,56?/m0/s1.

What are the key properties of (2S)-2-(methylamino)-N-[(2S)-3-[4-[(E)-4-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]propyl]phenoxy]but-2-enoxy]phenyl]-1-oxo-1-[2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]propan-2-yl]propanamide?

(2S)-2-(methylamino)-N-[(2S)-3-[4-[(E)-4-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]propyl]phenoxy]but-2-enoxy]phenyl]-1-oxo-1-[2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]propan-2-yl]propanamide has a molecular weight of 1035.34 g/mol, XLogP of 7.11, 24 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(methylamino)-N-[(2S)-3-[4-[(E)-4-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]propyl]phenoxy]but-2-enoxy]phenyl]-1-oxo-1-[2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]propan-2-yl]propanamide is sourced from PubChem (CID 159009726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).