(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-N-[4-[2-[4-[[(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]pentanoyl]amino]phenyl]ethynyl]phenyl]-5-oxo-5-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]pentanamide;dihydrochloride

C64H80Cl2N8O8 — CID 162205382

About (4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-N-[4-[2-[4-[[(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]pentanoyl]amino]phenyl]ethynyl]phenyl]-5-oxo-5-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]pentanamide;dihydrochloride

(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-N-[4-[2-[4-[[(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]pentanoyl]amino]phenyl]ethynyl]phenyl]-5-oxo-5-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]pentanamide;dihydrochloride (PubChem CID 162205382) has the molecular formula C64H80Cl2N8O8 and a molecular weight of 1160.30 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-N-[4-[2-[4-[[(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]pentanoyl]amino]phenyl]ethynyl]phenyl]-5-oxo-5-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]pentanamide;dihydrochloride.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-N-[4-[2-[4-[[(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]pentanoyl]amino]phenyl]ethynyl]phenyl]-5-oxo-5-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]pentanamide;dihydrochloride
• PubChem CID: 162205382
• Molecular Formula: C64H80Cl2N8O8
• Molecular Weight: 1160.30 g/mol
• Exact Mass: 1158.55
• IUPAC Name: (4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-N-[4-[2-[4-[[(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]pentanoyl]amino]phenyl]ethynyl]phenyl]-5-oxo-5-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]pentanamide;dihydrochloride
• SMILES: CN[C@@H](C)C(=O)N[C@@H](CCC(=O)Nc1ccc(C#Cc2ccc(NC(=O)CC[C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3C(=O)C[C@@H]3CCCc4ccccc43)cc2)cc1)C(=O)N1CCC[C@H]1C(=O)C[C@@H]1CCCc2ccccc21.Cl.Cl
• InChI: InChI=1S/C64H78N8O8.2ClH/c1-41(65-3)61(77)69-53(63(79)71-37-11-21-55(71)57(73)39-47-17-9-15-45-13-5-7-19-51(45)47)33-35-59(75)67-49-29-25-43(26-30-49)23-24-44-27-31-50(32-28-44)68-60(76)36-34-54(70-62(78)42(2)66-4)64(80)72-38-12-22-56(72)58(74)40-48-18-10-16-46-14-6-8-20-52(46)48;;/h5-8,13-14,19-20,25-32,41-42,47-48,53-56,65-66H,9-12,15-18,21-22,33-40H2,1-4H3,(H,67,75)(H,68,76)(H,69,77)(H,70,78);2*1H/t41-,42-,47-,48-,53-,54-,55-,56-;;/m0../s1
• InChIKey: SWWMYBWVEXEBHQ-DGTNYVPUSA-N
• XLogP: 7.69
• TPSA: 215.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1160.30
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-N-[4-[2-[4-[[(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]pentanoyl]amino]phenyl]ethynyl]phenyl]-5-oxo-5-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]pentanamide;dihydrochloride?

The IUPAC name of (4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-N-[4-[2-[4-[[(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]pentanoyl]amino]phenyl]ethynyl]phenyl]-5-oxo-5-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]pentanamide;dihydrochloride (CID 162205382) is (4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-N-[4-[2-[4-[[(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]pentanoyl]amino]phenyl]ethynyl]phenyl]-5-oxo-5-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]pentanamide;dihydrochloride.

What is the SMILES notation for (4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-N-[4-[2-[4-[[(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]pentanoyl]amino]phenyl]ethynyl]phenyl]-5-oxo-5-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]pentanamide;dihydrochloride?

The canonical SMILES for (4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-N-[4-[2-[4-[[(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]pentanoyl]amino]phenyl]ethynyl]phenyl]-5-oxo-5-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]pentanamide;dihydrochloride is CN[C@@H](C)C(=O)N[C@@H](CCC(=O)Nc1ccc(C#Cc2ccc(NC(=O)CC[C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3C(=O)C[C@@H]3CCCc4ccccc43)cc2)cc1)C(=O)N1CCC[C@H]1C(=O)C[C@@H]1CCCc2ccccc21.Cl.Cl.

What is the InChIKey of (4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-N-[4-[2-[4-[[(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]pentanoyl]amino]phenyl]ethynyl]phenyl]-5-oxo-5-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]pentanamide;dihydrochloride?

The InChIKey is SWWMYBWVEXEBHQ-DGTNYVPUSA-N. The full InChI is InChI=1S/C64H78N8O8.2ClH/c1-41(65-3)61(77)69-53(63(79)71-37-11-21-55(71)57(73)39-47-17-9-15-45-13-5-7-19-51(45)47)33-35-59(75)67-49-29-25-43(26-30-49)23-24-44-27-31-50(32-28-44)68-60(76)36-34-54(70-62(78)42(2)66-4)64(80)72-38-12-22-56(72)58(74)40-48-18-10-16-46-14-6-8-20-52(46)48;;/h5-8,13-14,19-20,25-32,41-42,47-48,53-56,65-66H,9-12,15-18,21-22,33-40H2,1-4H3,(H,67,75)(H,68,76)(H,69,77)(H,70,78);2*1H/t41-,42-,47-,48-,53-,54-,55-,56-;;/m0../s1.

What are the key properties of (4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-N-[4-[2-[4-[[(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]pentanoyl]amino]phenyl]ethynyl]phenyl]-5-oxo-5-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]pentanamide;dihydrochloride?

(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-N-[4-[2-[4-[[(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]pentanoyl]amino]phenyl]ethynyl]phenyl]-5-oxo-5-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]pentanamide;dihydrochloride has a molecular weight of 1160.30 g/mol, XLogP of 7.69, 22 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-N-[4-[2-[4-[[(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]pentanoyl]amino]phenyl]ethynyl]phenyl]-5-oxo-5-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]pentanamide;dihydrochloride is sourced from PubChem (CID 162205382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).