[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethynylphenyl)cyclopropyl]amino]butan-2-yl] (2S)-3-butylsulfonyl-2-[(4-methylpyrazole-1-carbonyl)amino]propanoate

C33H39F2N5O5S — CID 87858111

IUPAC[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethynylphenyl)cyclopropyl]amino]butan-2-yl] (2S)-3-butylsulfonyl-2-[(4-methylpyrazole-1-carbonyl)amino]propanoate
SMILESC#Cc1cccc(C2(NC[C@@H](OC(=O)[C@@H](CS(=O)(=O)CCCC)NC(=O)n3cc(C)cn3)[C@@H](N)Cc3cc(F)cc(F)c3)CC2)c1
InChIInChI=1S/C33H39F2N5O5S/c1-4-6-12-46(43,44)21-29(39-32(42)40-20-22(3)18-38-40)31(41)45-30(28(36)16-24-14-26(34)17-27(35)15-24)19-37-33(10-11-33)25-9-7-8-23(5-2)13-25/h2,7-9,13-15,17-18,20,28-30,37H,4,6,10-12,16,19,21,36H2,1,3H3,(H,39,42)/t28-,29+,30+/m0/s1
InChIKeyBIFFRWQTMODUOG-FRXPANAUSA-N
MW655.77 g/mol
LogP3.35
Rot. Bonds15

About [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethynylphenyl)cyclopropyl]amino]butan-2-yl] (2S)-3-butylsulfonyl-2-[(4-methylpyrazole-1-carbonyl)amino]propanoate

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethynylphenyl)cyclopropyl]amino]butan-2-yl] (2S)-3-butylsulfonyl-2-[(4-methylpyrazole-1-carbonyl)amino]propanoate (PubChem CID 87858111) has the molecular formula C33H39F2N5O5S and a molecular weight of 655.77 g/mol. Its IUPAC name is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethynylphenyl)cyclopropyl]amino]butan-2-yl] (2S)-3-butylsulfonyl-2-[(4-methylpyrazole-1-carbonyl)amino]propanoate.

Molecular Properties

Compound Name[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethynylphenyl)cyclopropyl]amino]butan-2-yl] (2S)-3-butylsulfonyl-2-[(4-methylpyrazole-1-carbonyl)amino]propanoate
PubChem CID87858111
Molecular FormulaC33H39F2N5O5S
Molecular Weight655.77 g/mol
Exact Mass655.26
IUPAC Name[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethynylphenyl)cyclopropyl]amino]butan-2-yl] (2S)-3-butylsulfonyl-2-[(4-methylpyrazole-1-carbonyl)amino]propanoate
SMILESC#Cc1cccc(C2(NC[C@@H](OC(=O)[C@@H](CS(=O)(=O)CCCC)NC(=O)n3cc(C)cn3)[C@@H](N)Cc3cc(F)cc(F)c3)CC2)c1
InChIInChI=1S/C33H39F2N5O5S/c1-4-6-12-46(43,44)21-29(39-32(42)40-20-22(3)18-38-40)31(41)45-30(28(36)16-24-14-26(34)17-27(35)15-24)19-37-33(10-11-33)25-9-7-8-23(5-2)13-25/h2,7-9,13-15,17-18,20,28-30,37H,4,6,10-12,16,19,21,36H2,1,3H3,(H,39,42)/t28-,29+,30+/m0/s1
InChIKeyBIFFRWQTMODUOG-FRXPANAUSA-N
XLogP3.35
TPSA145.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.77
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethynylphenyl)cyclopropyl]amino]butan-2-yl] (2S)-3-butylsulfonyl-2-[(4-methylpyrazole-1-carbonyl)amino]propanoate?
The IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethynylphenyl)cyclopropyl]amino]butan-2-yl] (2S)-3-butylsulfonyl-2-[(4-methylpyrazole-1-carbonyl)amino]propanoate (CID 87858111) is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethynylphenyl)cyclopropyl]amino]butan-2-yl] (2S)-3-butylsulfonyl-2-[(4-methylpyrazole-1-carbonyl)amino]propanoate.
What is the SMILES notation for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethynylphenyl)cyclopropyl]amino]butan-2-yl] (2S)-3-butylsulfonyl-2-[(4-methylpyrazole-1-carbonyl)amino]propanoate?
The canonical SMILES for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethynylphenyl)cyclopropyl]amino]butan-2-yl] (2S)-3-butylsulfonyl-2-[(4-methylpyrazole-1-carbonyl)amino]propanoate is C#Cc1cccc(C2(NC[C@@H](OC(=O)[C@@H](CS(=O)(=O)CCCC)NC(=O)n3cc(C)cn3)[C@@H](N)Cc3cc(F)cc(F)c3)CC2)c1.
What is the InChIKey of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethynylphenyl)cyclopropyl]amino]butan-2-yl] (2S)-3-butylsulfonyl-2-[(4-methylpyrazole-1-carbonyl)amino]propanoate?
The InChIKey is BIFFRWQTMODUOG-FRXPANAUSA-N. The full InChI is InChI=1S/C33H39F2N5O5S/c1-4-6-12-46(43,44)21-29(39-32(42)40-20-22(3)18-38-40)31(41)45-30(28(36)16-24-14-26(34)17-27(35)15-24)19-37-33(10-11-33)25-9-7-8-23(5-2)13-25/h2,7-9,13-15,17-18,20,28-30,37H,4,6,10-12,16,19,21,36H2,1,3H3,(H,39,42)/t28-,29+,30+/m0/s1.
What are the key properties of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethynylphenyl)cyclopropyl]amino]butan-2-yl] (2S)-3-butylsulfonyl-2-[(4-methylpyrazole-1-carbonyl)amino]propanoate?
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethynylphenyl)cyclopropyl]amino]butan-2-yl] (2S)-3-butylsulfonyl-2-[(4-methylpyrazole-1-carbonyl)amino]propanoate has a molecular weight of 655.77 g/mol, XLogP of 3.35, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethynylphenyl)cyclopropyl]amino]butan-2-yl] (2S)-3-butylsulfonyl-2-[(4-methylpyrazole-1-carbonyl)amino]propanoate is sourced from PubChem (CID 87858111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).