(2S,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[[4-[[(3S,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-N-(2-phenylethyl)pyrrolidine-2-carboxamide;tert-butyl (3S)-3-[(2S,4S)-4-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-2-(2-phenylethylcarbamoyl)pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;dichloromethane;(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

C125H186Cl2N12O24 — CID 161084955

About (2S,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[[4-[[(3S,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-N-(2-phenylethyl)pyrrolidine-2-carboxamide;tert-butyl (3S)-3-[(2S,4S)-4-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-2-(2-phenylethylcarbamoyl)pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;dichloromethane;(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

(2S,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[[4-[[(3S,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-N-(2-phenylethyl)pyrrolidine-2-carboxamide;tert-butyl (3S)-3-[(2S,4S)-4-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-2-(2-phenylethylcarbamoyl)pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;dichloromethane;(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (PubChem CID 161084955) has the molecular formula C125H186Cl2N12O24 and a molecular weight of 2311.83 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[[4-[[(3S,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-N-(2-phenylethyl)pyrrolidine-2-carboxamide;tert-butyl (3S)-3-[(2S,4S)-4-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-2-(2-phenylethylcarbamoyl)pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;dichloromethane;(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[[4-[[(3S,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-N-(2-phenylethyl)pyrrolidine-2-carboxamide;tert-butyl (3S)-3-[(2S,4S)-4-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-2-(2-phenylethylcarbamoyl)pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;dichloromethane;(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
• PubChem CID: 161084955
• Molecular Formula: C125H186Cl2N12O24
• Molecular Weight: 2311.83 g/mol
• Exact Mass: 2309.31
• IUPAC Name: (2S,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[[4-[[(3S,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-N-(2-phenylethyl)pyrrolidine-2-carboxamide;tert-butyl (3S)-3-[(2S,4S)-4-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-2-(2-phenylethylcarbamoyl)pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;dichloromethane;(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
• SMILES: CC(C)(C)OC(=O)C[C@H](C(=O)N1C[C@@H](OCc2ccc(CO[C@H]3C[C@@H](C(=O)NCCc4ccccc4)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C3)cc2)C[C@H]1C(=O)NCCc1ccccc1)C(C)(C)C.CC(C)(C)OC(=O)C[C@H](C(=O)O)C(C)(C)C.CC(C)(C)[C@H](N)C(=O)N1C[C@@H](OCc2ccc(CO[C@H]3C[C@@H](C(=O)NCCc4ccccc4)N(C(=O)[C@@H](N)C(C)(C)C)C3)cc2)C[C@H]1C(=O)NCCc1ccccc1.C[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C.ClCCl
• InChI: InChI=1S/C57H81N5O10.C46H64N6O6.C12H22O4.C9H17NO4.CH2Cl2/c1-54(2,3)44(33-47(63)71-56(7,8)9)51(66)61-34-42(31-45(61)49(64)58-29-27-38-19-15-13-16-20-38)69-36-40-23-25-41(26-24-40)37-70-43-32-46(50(65)59-30-28-39-21-17-14-18-22-39)62(35-43)52(67)48(55(4,5)6)60-53(68)72-57(10,11)12;1-45(2,3)39(47)43(55)51-27-35(25-37(51)41(53)49-23-21-31-13-9-7-10-14-31)57-29-33-17-19-34(20-18-33)30-58-36-26-38(52(28-36)44(56)40(48)46(4,5)6)42(54)50-24-22-32-15-11-8-12-16-32;1-11(2,3)8(10(14)15)7-9(13)16-12(4,5)6;1-6(7(11)12)10(5)8(13)14-9(2,3)4;2-1-3/h13-26,42-46,48H,27-37H2,1-12H3,(H,58,64)(H,59,65)(H,60,68);7-20,35-40H,21-30,47-48H2,1-6H3,(H,49,53)(H,50,54);8H,7H2,1-6H3,(H,14,15);6H,1-5H3,(H,11,12);1H2/t42-,43-,44+,45-,46-,48+;35-,36-,37-,38-,39+,40+;8-;6-;/m0010./s1
• InChIKey: UGJPFYSGHBXGDH-ATHKHAEBSA-N
• XLogP: 17.05
• TPSA: 481.67 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 40
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2311.83
LogP ≤ 5	17.05
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[[4-[[(3S,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-N-(2-phenylethyl)pyrrolidine-2-carboxamide;tert-butyl (3S)-3-[(2S,4S)-4-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-2-(2-phenylethylcarbamoyl)pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;dichloromethane;(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?

The IUPAC name of (2S,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[[4-[[(3S,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-N-(2-phenylethyl)pyrrolidine-2-carboxamide;tert-butyl (3S)-3-[(2S,4S)-4-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-2-(2-phenylethylcarbamoyl)pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;dichloromethane;(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (CID 161084955) is (2S,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[[4-[[(3S,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-N-(2-phenylethyl)pyrrolidine-2-carboxamide;tert-butyl (3S)-3-[(2S,4S)-4-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-2-(2-phenylethylcarbamoyl)pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;dichloromethane;(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

What is the SMILES notation for (2S,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[[4-[[(3S,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-N-(2-phenylethyl)pyrrolidine-2-carboxamide;tert-butyl (3S)-3-[(2S,4S)-4-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-2-(2-phenylethylcarbamoyl)pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;dichloromethane;(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?

The canonical SMILES for (2S,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[[4-[[(3S,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-N-(2-phenylethyl)pyrrolidine-2-carboxamide;tert-butyl (3S)-3-[(2S,4S)-4-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-2-(2-phenylethylcarbamoyl)pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;dichloromethane;(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is CC(C)(C)OC(=O)C[C@H](C(=O)N1C[C@@H](OCc2ccc(CO[C@H]3C[C@@H](C(=O)NCCc4ccccc4)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C3)cc2)C[C@H]1C(=O)NCCc1ccccc1)C(C)(C)C.CC(C)(C)OC(=O)C[C@H](C(=O)O)C(C)(C)C.CC(C)(C)[C@H](N)C(=O)N1C[C@@H](OCc2ccc(CO[C@H]3C[C@@H](C(=O)NCCc4ccccc4)N(C(=O)[C@@H](N)C(C)(C)C)C3)cc2)C[C@H]1C(=O)NCCc1ccccc1.C[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C.ClCCl.

What is the InChIKey of (2S,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[[4-[[(3S,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-N-(2-phenylethyl)pyrrolidine-2-carboxamide;tert-butyl (3S)-3-[(2S,4S)-4-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-2-(2-phenylethylcarbamoyl)pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;dichloromethane;(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?

The InChIKey is UGJPFYSGHBXGDH-ATHKHAEBSA-N. The full InChI is InChI=1S/C57H81N5O10.C46H64N6O6.C12H22O4.C9H17NO4.CH2Cl2/c1-54(2,3)44(33-47(63)71-56(7,8)9)51(66)61-34-42(31-45(61)49(64)58-29-27-38-19-15-13-16-20-38)69-36-40-23-25-41(26-24-40)37-70-43-32-46(50(65)59-30-28-39-21-17-14-18-22-39)62(35-43)52(67)48(55(4,5)6)60-53(68)72-57(10,11)12;1-45(2,3)39(47)43(55)51-27-35(25-37(51)41(53)49-23-21-31-13-9-7-10-14-31)57-29-33-17-19-34(20-18-33)30-58-36-26-38(52(28-36)44(56)40(48)46(4,5)6)42(54)50-24-22-32-15-11-8-12-16-32;1-11(2,3)8(10(14)15)7-9(13)16-12(4,5)6;1-6(7(11)12)10(5)8(13)14-9(2,3)4;2-1-3/h13-26,42-46,48H,27-37H2,1-12H3,(H,58,64)(H,59,65)(H,60,68);7-20,35-40H,21-30,47-48H2,1-6H3,(H,49,53)(H,50,54);8H,7H2,1-6H3,(H,14,15);6H,1-5H3,(H,11,12);1H2/t42-,43-,44+,45-,46-,48+;35-,36-,37-,38-,39+,40+;8-;6-;/m0010./s1.

What are the key properties of (2S,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[[4-[[(3S,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-N-(2-phenylethyl)pyrrolidine-2-carboxamide;tert-butyl (3S)-3-[(2S,4S)-4-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-2-(2-phenylethylcarbamoyl)pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;dichloromethane;(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?

(2S,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[[4-[[(3S,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-N-(2-phenylethyl)pyrrolidine-2-carboxamide;tert-butyl (3S)-3-[(2S,4S)-4-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-2-(2-phenylethylcarbamoyl)pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;dichloromethane;(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid has a molecular weight of 2311.83 g/mol, XLogP of 17.05, 40 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[[4-[[(3S,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-N-(2-phenylethyl)pyrrolidine-2-carboxamide;tert-butyl (3S)-3-[(2S,4S)-4-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-2-(2-phenylethylcarbamoyl)pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;dichloromethane;(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is sourced from PubChem (CID 161084955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).