[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(1,3-oxazol-2-yl)benzoate;N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-(3-ethynylphenyl)cyclopropyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]-4-methylpyrazole-1-carboxamide;N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethynylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]-4-methylpyrazole-1-carboxamide;N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]-4-methylpyrazole-1-carboxamide

C134H158F11N19O19S3 — CID 159115164

About [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(1,3-oxazol-2-yl)benzoate;N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-(3-ethynylphenyl)cyclopropyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]-4-methylpyrazole-1-carboxamide;N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethynylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]-4-methylpyrazole-1-carboxamide;N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]-4-methylpyrazole-1-carboxamide

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(1,3-oxazol-2-yl)benzoate;N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-(3-ethynylphenyl)cyclopropyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]-4-methylpyrazole-1-carboxamide;N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethynylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]-4-methylpyrazole-1-carboxamide;N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]-4-methylpyrazole-1-carboxamide (PubChem CID 159115164) has the molecular formula C134H158F11N19O19S3 and a molecular weight of 2644.03 g/mol. Its IUPAC name is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(1,3-oxazol-2-yl)benzoate;N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-(3-ethynylphenyl)cyclopropyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]-4-methylpyrazole-1-carboxamide;N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethynylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]-4-methylpyrazole-1-carboxamide;N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]-4-methylpyrazole-1-carboxamide.

Molecular Properties

• Compound Name: [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(1,3-oxazol-2-yl)benzoate;N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-(3-ethynylphenyl)cyclopropyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]-4-methylpyrazole-1-carboxamide;N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethynylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]-4-methylpyrazole-1-carboxamide;N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]-4-methylpyrazole-1-carboxamide
• PubChem CID: 159115164
• Molecular Formula: C134H158F11N19O19S3
• Molecular Weight: 2644.03 g/mol
• Exact Mass: 2642.10
• IUPAC Name: [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(1,3-oxazol-2-yl)benzoate;N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-(3-ethynylphenyl)cyclopropyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]-4-methylpyrazole-1-carboxamide;N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethynylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]-4-methylpyrazole-1-carboxamide;N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]-4-methylpyrazole-1-carboxamide
• SMILES: C#Cc1cccc(C2(N(C[C@@H](O)[C@@H](N)Cc3cc(F)cc(F)c3)C(=O)[C@@H](CS(=O)(=O)CCCC)NC(=O)n3cc(C)cn3)CC2)c1.C#Cc1cccc(CN(C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)C(=O)[C@@H](CS(=O)(=O)CCCC)NC(=O)n2cc(C)cn2)c1.CCCCS(=O)(=O)C[C@@H](NC(=O)n1cc(C)cn1)C(=O)N(C[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1)C1(c2cccc(C(F)(F)F)c2)CC1.CCCN(CCC)C(=O)c1cc(C(=O)O[C@H](CNC2(c3cccc(CC)c3)CC2)[C@@H](N)Cc2cc(F)cc(F)c2)cc(-c2ncco2)c1
• InChI: InChI=1S/C38H44F2N4O4.C33H39F2N5O5S.C32H38F5N5O5S.C31H37F2N5O5S/c1-4-13-44(14-5-2)36(45)28-20-27(35-42-12-15-47-35)21-29(22-28)37(46)48-34(33(41)19-26-17-31(39)23-32(40)18-26)24-43-38(10-11-38)30-9-7-8-25(6-3)16-30;1-4-6-12-46(44,45)21-29(38-32(43)40-19-22(3)18-37-40)31(42)39(33(10-11-33)25-9-7-8-23(5-2)13-25)20-30(41)28(36)16-24-14-26(34)17-27(35)15-24;1-3-4-10-48(46,47)19-27(40-30(45)42-17-20(2)16-39-42)29(44)41(18-28(43)26(38)13-21-11-24(33)15-25(34)12-21)31(8-9-31)22-6-5-7-23(14-22)32(35,36)37;1-4-6-10-44(42,43)20-28(36-31(41)38-17-21(3)16-35-38)30(40)37(18-23-9-7-8-22(5-2)11-23)19-29(39)27(34)14-24-12-25(32)15-26(33)13-24/h7-9,12,15-18,20-23,33-34,43H,4-6,10-11,13-14,19,24,41H2,1-3H3;2,7-9,13-15,17-19,28-30,41H,4,6,10-12,16,20-21,36H2,1,3H3,(H,38,43);5-7,11-12,14-17,26-28,43H,3-4,8-10,13,18-19,38H2,1-2H3,(H,40,45);2,7-9,11-13,15-17,27-29,39H,4,6,10,14,18-20,34H2,1,3H3,(H,36,41)/t33-,34+;28-,29+,30+;26-,27+,28+;27-,28+,29+/m0000/s1
• InChIKey: KEZJJSJABOUHAC-NPOBAJHOSA-N
• XLogP: 16.49
• TPSA: 553.55 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 31
• Rotatable Bonds: 58
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2644.03
LogP ≤ 5	16.49
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(1,3-oxazol-2-yl)benzoate;N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-(3-ethynylphenyl)cyclopropyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]-4-methylpyrazole-1-carboxamide;N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethynylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]-4-methylpyrazole-1-carboxamide;N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]-4-methylpyrazole-1-carboxamide?

The IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(1,3-oxazol-2-yl)benzoate;N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-(3-ethynylphenyl)cyclopropyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]-4-methylpyrazole-1-carboxamide;N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethynylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]-4-methylpyrazole-1-carboxamide;N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]-4-methylpyrazole-1-carboxamide (CID 159115164) is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(1,3-oxazol-2-yl)benzoate;N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-(3-ethynylphenyl)cyclopropyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]-4-methylpyrazole-1-carboxamide;N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethynylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]-4-methylpyrazole-1-carboxamide;N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]-4-methylpyrazole-1-carboxamide.

What is the SMILES notation for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(1,3-oxazol-2-yl)benzoate;N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-(3-ethynylphenyl)cyclopropyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]-4-methylpyrazole-1-carboxamide;N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethynylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]-4-methylpyrazole-1-carboxamide;N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]-4-methylpyrazole-1-carboxamide?

The canonical SMILES for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(1,3-oxazol-2-yl)benzoate;N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-(3-ethynylphenyl)cyclopropyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]-4-methylpyrazole-1-carboxamide;N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethynylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]-4-methylpyrazole-1-carboxamide;N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]-4-methylpyrazole-1-carboxamide is C#Cc1cccc(C2(N(C[C@@H](O)[C@@H](N)Cc3cc(F)cc(F)c3)C(=O)[C@@H](CS(=O)(=O)CCCC)NC(=O)n3cc(C)cn3)CC2)c1.C#Cc1cccc(CN(C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)C(=O)[C@@H](CS(=O)(=O)CCCC)NC(=O)n2cc(C)cn2)c1.CCCCS(=O)(=O)C[C@@H](NC(=O)n1cc(C)cn1)C(=O)N(C[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1)C1(c2cccc(C(F)(F)F)c2)CC1.CCCN(CCC)C(=O)c1cc(C(=O)O[C@H](CNC2(c3cccc(CC)c3)CC2)[C@@H](N)Cc2cc(F)cc(F)c2)cc(-c2ncco2)c1.

What is the InChIKey of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(1,3-oxazol-2-yl)benzoate;N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-(3-ethynylphenyl)cyclopropyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]-4-methylpyrazole-1-carboxamide;N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethynylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]-4-methylpyrazole-1-carboxamide;N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]-4-methylpyrazole-1-carboxamide?

The InChIKey is KEZJJSJABOUHAC-NPOBAJHOSA-N. The full InChI is InChI=1S/C38H44F2N4O4.C33H39F2N5O5S.C32H38F5N5O5S.C31H37F2N5O5S/c1-4-13-44(14-5-2)36(45)28-20-27(35-42-12-15-47-35)21-29(22-28)37(46)48-34(33(41)19-26-17-31(39)23-32(40)18-26)24-43-38(10-11-38)30-9-7-8-25(6-3)16-30;1-4-6-12-46(44,45)21-29(38-32(43)40-19-22(3)18-37-40)31(42)39(33(10-11-33)25-9-7-8-23(5-2)13-25)20-30(41)28(36)16-24-14-26(34)17-27(35)15-24;1-3-4-10-48(46,47)19-27(40-30(45)42-17-20(2)16-39-42)29(44)41(18-28(43)26(38)13-21-11-24(33)15-25(34)12-21)31(8-9-31)22-6-5-7-23(14-22)32(35,36)37;1-4-6-10-44(42,43)20-28(36-31(41)38-17-21(3)16-35-38)30(40)37(18-23-9-7-8-22(5-2)11-23)19-29(39)27(34)14-24-12-25(32)15-26(33)13-24/h7-9,12,15-18,20-23,33-34,43H,4-6,10-11,13-14,19,24,41H2,1-3H3;2,7-9,13-15,17-19,28-30,41H,4,6,10-12,16,20-21,36H2,1,3H3,(H,38,43);5-7,11-12,14-17,26-28,43H,3-4,8-10,13,18-19,38H2,1-2H3,(H,40,45);2,7-9,11-13,15-17,27-29,39H,4,6,10,14,18-20,34H2,1,3H3,(H,36,41)/t33-,34+;28-,29+,30+;26-,27+,28+;27-,28+,29+/m0000/s1.

What are the key properties of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(1,3-oxazol-2-yl)benzoate;N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-(3-ethynylphenyl)cyclopropyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]-4-methylpyrazole-1-carboxamide;N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethynylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]-4-methylpyrazole-1-carboxamide;N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]-4-methylpyrazole-1-carboxamide?

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(1,3-oxazol-2-yl)benzoate;N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-(3-ethynylphenyl)cyclopropyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]-4-methylpyrazole-1-carboxamide;N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethynylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]-4-methylpyrazole-1-carboxamide;N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]-4-methylpyrazole-1-carboxamide has a molecular weight of 2644.03 g/mol, XLogP of 16.49, 58 rotatable bonds, 11 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(1,3-oxazol-2-yl)benzoate;N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-(3-ethynylphenyl)cyclopropyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]-4-methylpyrazole-1-carboxamide;N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethynylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]-4-methylpyrazole-1-carboxamide;N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]-4-methylpyrazole-1-carboxamide is sourced from PubChem (CID 159115164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).