[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2S)-3-butylsulfonyl-2-[[(3R)-pyrrolidin-3-yl]oxycarbonylamino]propanoate;[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-3-heptan-4-ylsulfonyl-2-[[(3S)-oxolan-3-yl]oxycarbonylamino]propanoate;[(3R)-pyrrolidin-3-yl] N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate;tetrahydrochloride

C96H141Cl4F6N11O19S3 — CID 161098576

About [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2S)-3-butylsulfonyl-2-[[(3R)-pyrrolidin-3-yl]oxycarbonylamino]propanoate;[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-3-heptan-4-ylsulfonyl-2-[[(3S)-oxolan-3-yl]oxycarbonylamino]propanoate;[(3R)-pyrrolidin-3-yl] N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate;tetrahydrochloride

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2S)-3-butylsulfonyl-2-[[(3R)-pyrrolidin-3-yl]oxycarbonylamino]propanoate;[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-3-heptan-4-ylsulfonyl-2-[[(3S)-oxolan-3-yl]oxycarbonylamino]propanoate;[(3R)-pyrrolidin-3-yl] N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate;tetrahydrochloride (PubChem CID 161098576) has the molecular formula C96H141Cl4F6N11O19S3 and a molecular weight of 2105.24 g/mol. Its IUPAC name is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2S)-3-butylsulfonyl-2-[[(3R)-pyrrolidin-3-yl]oxycarbonylamino]propanoate;[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-3-heptan-4-ylsulfonyl-2-[[(3S)-oxolan-3-yl]oxycarbonylamino]propanoate;[(3R)-pyrrolidin-3-yl] N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate;tetrahydrochloride.

Molecular Properties

• Compound Name: [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2S)-3-butylsulfonyl-2-[[(3R)-pyrrolidin-3-yl]oxycarbonylamino]propanoate;[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-3-heptan-4-ylsulfonyl-2-[[(3S)-oxolan-3-yl]oxycarbonylamino]propanoate;[(3R)-pyrrolidin-3-yl] N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate;tetrahydrochloride
• PubChem CID: 161098576
• Molecular Formula: C96H141Cl4F6N11O19S3
• Molecular Weight: 2105.24 g/mol
• Exact Mass: 2101.82
• IUPAC Name: [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2S)-3-butylsulfonyl-2-[[(3R)-pyrrolidin-3-yl]oxycarbonylamino]propanoate;[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-3-heptan-4-ylsulfonyl-2-[[(3S)-oxolan-3-yl]oxycarbonylamino]propanoate;[(3R)-pyrrolidin-3-yl] N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate;tetrahydrochloride
• SMILES: CCCC(CCC)S(=O)(=O)C[C@H](NC(=O)O[C@H]1CCOC1)C(=O)O[C@H](CNCc1cccc(CC)c1)[C@@H](N)Cc1cc(F)cc(F)c1.CCCCS(=O)(=O)C[C@@H](NC(=O)O[C@@H]1CCNC1)C(=O)N(Cc1cccc(CC)c1)C[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1.CCCCS(=O)(=O)C[C@@H](NC(=O)O[C@@H]1CCNC1)C(=O)O[C@H](CNCc1cccc(CC)c1)[C@@H](N)Cc1cc(F)cc(F)c1.Cl.Cl.Cl.Cl
• InChI: InChI=1S/C34H49F2N3O7S.2C31H44F2N4O6S.4ClH/c1-4-8-29(9-5-2)47(42,43)22-31(39-34(41)45-28-12-13-44-21-28)33(40)46-32(20-38-19-24-11-7-10-23(6-3)14-24)30(37)17-25-15-26(35)18-27(36)16-25;1-3-5-11-44(41,42)20-28(36-31(40)43-26-9-10-35-17-26)30(39)37(18-22-8-6-7-21(4-2)12-22)19-29(38)27(34)15-23-13-24(32)16-25(33)14-23;1-3-5-11-44(40,41)20-28(37-31(39)42-26-9-10-35-18-26)30(38)43-29(19-36-17-22-8-6-7-21(4-2)12-22)27(34)15-23-13-24(32)16-25(33)14-23;;;;/h7,10-11,14-16,18,28-32,38H,4-6,8-9,12-13,17,19-22,37H2,1-3H3,(H,39,41);6-8,12-14,16,26-29,35,38H,3-5,9-11,15,17-20,34H2,1-2H3,(H,36,40);6-8,12-14,16,26-29,35-36H,3-5,9-11,15,17-20,34H2,1-2H3,(H,37,39);4*1H/t28-,30-,31-,32+;2*26-,27+,28-,29-;;;;/m011..../s1
• InChIKey: KRTJCHLQYOJQDQ-MWXWAAKOSA-N
• XLogP: 11.28
• TPSA: 445.96 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 26
• Rotatable Bonds: 52
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2105.24
LogP ≤ 5	11.28
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2S)-3-butylsulfonyl-2-[[(3R)-pyrrolidin-3-yl]oxycarbonylamino]propanoate;[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-3-heptan-4-ylsulfonyl-2-[[(3S)-oxolan-3-yl]oxycarbonylamino]propanoate;[(3R)-pyrrolidin-3-yl] N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate;tetrahydrochloride?

The IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2S)-3-butylsulfonyl-2-[[(3R)-pyrrolidin-3-yl]oxycarbonylamino]propanoate;[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-3-heptan-4-ylsulfonyl-2-[[(3S)-oxolan-3-yl]oxycarbonylamino]propanoate;[(3R)-pyrrolidin-3-yl] N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate;tetrahydrochloride (CID 161098576) is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2S)-3-butylsulfonyl-2-[[(3R)-pyrrolidin-3-yl]oxycarbonylamino]propanoate;[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-3-heptan-4-ylsulfonyl-2-[[(3S)-oxolan-3-yl]oxycarbonylamino]propanoate;[(3R)-pyrrolidin-3-yl] N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate;tetrahydrochloride.

What is the SMILES notation for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2S)-3-butylsulfonyl-2-[[(3R)-pyrrolidin-3-yl]oxycarbonylamino]propanoate;[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-3-heptan-4-ylsulfonyl-2-[[(3S)-oxolan-3-yl]oxycarbonylamino]propanoate;[(3R)-pyrrolidin-3-yl] N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate;tetrahydrochloride?

The canonical SMILES for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2S)-3-butylsulfonyl-2-[[(3R)-pyrrolidin-3-yl]oxycarbonylamino]propanoate;[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-3-heptan-4-ylsulfonyl-2-[[(3S)-oxolan-3-yl]oxycarbonylamino]propanoate;[(3R)-pyrrolidin-3-yl] N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate;tetrahydrochloride is CCCC(CCC)S(=O)(=O)C[C@H](NC(=O)O[C@H]1CCOC1)C(=O)O[C@H](CNCc1cccc(CC)c1)[C@@H](N)Cc1cc(F)cc(F)c1.CCCCS(=O)(=O)C[C@@H](NC(=O)O[C@@H]1CCNC1)C(=O)N(Cc1cccc(CC)c1)C[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1.CCCCS(=O)(=O)C[C@@H](NC(=O)O[C@@H]1CCNC1)C(=O)O[C@H](CNCc1cccc(CC)c1)[C@@H](N)Cc1cc(F)cc(F)c1.Cl.Cl.Cl.Cl.

What is the InChIKey of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2S)-3-butylsulfonyl-2-[[(3R)-pyrrolidin-3-yl]oxycarbonylamino]propanoate;[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-3-heptan-4-ylsulfonyl-2-[[(3S)-oxolan-3-yl]oxycarbonylamino]propanoate;[(3R)-pyrrolidin-3-yl] N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate;tetrahydrochloride?

The InChIKey is KRTJCHLQYOJQDQ-MWXWAAKOSA-N. The full InChI is InChI=1S/C34H49F2N3O7S.2C31H44F2N4O6S.4ClH/c1-4-8-29(9-5-2)47(42,43)22-31(39-34(41)45-28-12-13-44-21-28)33(40)46-32(20-38-19-24-11-7-10-23(6-3)14-24)30(37)17-25-15-26(35)18-27(36)16-25;1-3-5-11-44(41,42)20-28(36-31(40)43-26-9-10-35-17-26)30(39)37(18-22-8-6-7-21(4-2)12-22)19-29(38)27(34)15-23-13-24(32)16-25(33)14-23;1-3-5-11-44(40,41)20-28(37-31(39)42-26-9-10-35-18-26)30(38)43-29(19-36-17-22-8-6-7-21(4-2)12-22)27(34)15-23-13-24(32)16-25(33)14-23;;;;/h7,10-11,14-16,18,28-32,38H,4-6,8-9,12-13,17,19-22,37H2,1-3H3,(H,39,41);6-8,12-14,16,26-29,35,38H,3-5,9-11,15,17-20,34H2,1-2H3,(H,36,40);6-8,12-14,16,26-29,35-36H,3-5,9-11,15,17-20,34H2,1-2H3,(H,37,39);4*1H/t28-,30-,31-,32+;2*26-,27+,28-,29-;;;;/m011..../s1.

What are the key properties of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2S)-3-butylsulfonyl-2-[[(3R)-pyrrolidin-3-yl]oxycarbonylamino]propanoate;[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-3-heptan-4-ylsulfonyl-2-[[(3S)-oxolan-3-yl]oxycarbonylamino]propanoate;[(3R)-pyrrolidin-3-yl] N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate;tetrahydrochloride?

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2S)-3-butylsulfonyl-2-[[(3R)-pyrrolidin-3-yl]oxycarbonylamino]propanoate;[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-3-heptan-4-ylsulfonyl-2-[[(3S)-oxolan-3-yl]oxycarbonylamino]propanoate;[(3R)-pyrrolidin-3-yl] N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate;tetrahydrochloride has a molecular weight of 2105.24 g/mol, XLogP of 11.28, 52 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2S)-3-butylsulfonyl-2-[[(3R)-pyrrolidin-3-yl]oxycarbonylamino]propanoate;[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-3-heptan-4-ylsulfonyl-2-[[(3S)-oxolan-3-yl]oxycarbonylamino]propanoate;[(3R)-pyrrolidin-3-yl] N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate;tetrahydrochloride is sourced from PubChem (CID 161098576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).