(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-[[(2R,4S)-2,4-dimethyldecanoyl]-methylamino]propanoyl]-N-methylpyrrolidine-2-carboxamide

C60H98N8O9 — CID 139591454

About (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-[[(2R,4S)-2,4-dimethyldecanoyl]-methylamino]propanoyl]-N-methylpyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-[[(2R,4S)-2,4-dimethyldecanoyl]-methylamino]propanoyl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 139591454) has the molecular formula C60H98N8O9 and a molecular weight of 1075.49 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-[[(2R,4S)-2,4-dimethyldecanoyl]-methylamino]propanoyl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-[[(2R,4S)-2,4-dimethyldecanoyl]-methylamino]propanoyl]-N-methylpyrrolidine-2-carboxamide
• PubChem CID: 139591454
• Molecular Formula: C60H98N8O9
• Molecular Weight: 1075.49 g/mol
• Exact Mass: 1074.75
• IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-[[(2R,4S)-2,4-dimethyldecanoyl]-methylamino]propanoyl]-N-methylpyrrolidine-2-carboxamide
• SMILES: CCCCCC[C@H](C)C[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(C)=O)C(C)C)C(C)C)C(C)C
• InChI: InChI=1S/C60H98N8O9/c1-17-18-19-21-27-41(8)36-42(9)53(70)61(12)43(10)54(71)67-34-25-31-47(67)55(72)63(14)51(39(4)5)59(76)65(16)52(40(6)7)60(77)64(15)50(38(2)3)58(75)62(13)49(37-45-28-22-20-23-29-45)57(74)68-35-26-32-48(68)56(73)66-33-24-30-46(66)44(11)69/h20,22-23,28-29,38-43,46-52H,17-19,21,24-27,30-37H2,1-16H3/t41-,42+,43-,46-,47-,48-,49-,50-,51-,52-/m0/s1
• InChIKey: YXLLSDGWDOATCZ-CMRAMGONSA-N
• XLogP: 6.55
• TPSA: 179.55 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1075.49
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-[[(2R,4S)-2,4-dimethyldecanoyl]-methylamino]propanoyl]-N-methylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-[[(2R,4S)-2,4-dimethyldecanoyl]-methylamino]propanoyl]-N-methylpyrrolidine-2-carboxamide (CID 139591454) is (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-[[(2R,4S)-2,4-dimethyldecanoyl]-methylamino]propanoyl]-N-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-[[(2R,4S)-2,4-dimethyldecanoyl]-methylamino]propanoyl]-N-methylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-[[(2R,4S)-2,4-dimethyldecanoyl]-methylamino]propanoyl]-N-methylpyrrolidine-2-carboxamide is CCCCCC[C@H](C)C[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(C)=O)C(C)C)C(C)C)C(C)C.

What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-[[(2R,4S)-2,4-dimethyldecanoyl]-methylamino]propanoyl]-N-methylpyrrolidine-2-carboxamide?

The InChIKey is YXLLSDGWDOATCZ-CMRAMGONSA-N. The full InChI is InChI=1S/C60H98N8O9/c1-17-18-19-21-27-41(8)36-42(9)53(70)61(12)43(10)54(71)67-34-25-31-47(67)55(72)63(14)51(39(4)5)59(76)65(16)52(40(6)7)60(77)64(15)50(38(2)3)58(75)62(13)49(37-45-28-22-20-23-29-45)57(74)68-35-26-32-48(68)56(73)66-33-24-30-46(66)44(11)69/h20,22-23,28-29,38-43,46-52H,17-19,21,24-27,30-37H2,1-16H3/t41-,42+,43-,46-,47-,48-,49-,50-,51-,52-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-[[(2R,4S)-2,4-dimethyldecanoyl]-methylamino]propanoyl]-N-methylpyrrolidine-2-carboxamide?

(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-[[(2R,4S)-2,4-dimethyldecanoyl]-methylamino]propanoyl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 1075.49 g/mol, XLogP of 6.55, 26 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-[[(2R,4S)-2,4-dimethyldecanoyl]-methylamino]propanoyl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 139591454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).