[(3R)-pyrrolidin-3-yl] N-[(2S)-4-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-1-butylsulfonyl-3-oxobutan-2-yl]carbamate

C32H46F2N4O6S — CID 58998668

IUPAC[(3R)-pyrrolidin-3-yl] N-[(2S)-4-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-1-butylsulfonyl-3-oxobutan-2-yl]carbamate
SMILESCCCCS(=O)(=O)C[C@@H](NC(=O)O[C@@H]1CCNC1)C(=O)CN(Cc1cccc(CC)c1)C[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1
InChIInChI=1S/C32H46F2N4O6S/c1-3-5-11-45(42,43)21-29(37-32(41)44-27-9-10-36-17-27)31(40)20-38(18-23-8-6-7-22(4-2)12-23)19-30(39)28(35)15-24-13-25(33)16-26(34)14-24/h6-8,12-14,16,27-30,36,39H,3-5,9-11,15,17-21,35H2,1-2H3,(H,37,41)/t27-,28+,29-,30-/m1/s1
InChIKeySPFNWJHMIZYVPX-GOGZTAQTSA-N
MW652.81 g/mol
LogP2.50
Rot. Bonds18

About [(3R)-pyrrolidin-3-yl] N-[(2S)-4-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-1-butylsulfonyl-3-oxobutan-2-yl]carbamate

[(3R)-pyrrolidin-3-yl] N-[(2S)-4-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-1-butylsulfonyl-3-oxobutan-2-yl]carbamate (PubChem CID 58998668) has the molecular formula C32H46F2N4O6S and a molecular weight of 652.81 g/mol. Its IUPAC name is [(3R)-pyrrolidin-3-yl] N-[(2S)-4-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-1-butylsulfonyl-3-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name[(3R)-pyrrolidin-3-yl] N-[(2S)-4-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-1-butylsulfonyl-3-oxobutan-2-yl]carbamate
PubChem CID58998668
Molecular FormulaC32H46F2N4O6S
Molecular Weight652.81 g/mol
Exact Mass652.31
IUPAC Name[(3R)-pyrrolidin-3-yl] N-[(2S)-4-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-1-butylsulfonyl-3-oxobutan-2-yl]carbamate
SMILESCCCCS(=O)(=O)C[C@@H](NC(=O)O[C@@H]1CCNC1)C(=O)CN(Cc1cccc(CC)c1)C[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1
InChIInChI=1S/C32H46F2N4O6S/c1-3-5-11-45(42,43)21-29(37-32(41)44-27-9-10-36-17-27)31(40)20-38(18-23-8-6-7-22(4-2)12-23)19-30(39)28(35)15-24-13-25(33)16-26(34)14-24/h6-8,12-14,16,27-30,36,39H,3-5,9-11,15,17-21,35H2,1-2H3,(H,37,41)/t27-,28+,29-,30-/m1/s1
InChIKeySPFNWJHMIZYVPX-GOGZTAQTSA-N
XLogP2.50
TPSA151.06 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.81
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(3R)-pyrrolidin-3-yl] N-[(2S)-4-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-1-butylsulfonyl-3-oxobutan-2-yl]carbamate?
The IUPAC name of [(3R)-pyrrolidin-3-yl] N-[(2S)-4-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-1-butylsulfonyl-3-oxobutan-2-yl]carbamate (CID 58998668) is [(3R)-pyrrolidin-3-yl] N-[(2S)-4-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-1-butylsulfonyl-3-oxobutan-2-yl]carbamate.
What is the SMILES notation for [(3R)-pyrrolidin-3-yl] N-[(2S)-4-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-1-butylsulfonyl-3-oxobutan-2-yl]carbamate?
The canonical SMILES for [(3R)-pyrrolidin-3-yl] N-[(2S)-4-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-1-butylsulfonyl-3-oxobutan-2-yl]carbamate is CCCCS(=O)(=O)C[C@@H](NC(=O)O[C@@H]1CCNC1)C(=O)CN(Cc1cccc(CC)c1)C[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1.
What is the InChIKey of [(3R)-pyrrolidin-3-yl] N-[(2S)-4-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-1-butylsulfonyl-3-oxobutan-2-yl]carbamate?
The InChIKey is SPFNWJHMIZYVPX-GOGZTAQTSA-N. The full InChI is InChI=1S/C32H46F2N4O6S/c1-3-5-11-45(42,43)21-29(37-32(41)44-27-9-10-36-17-27)31(40)20-38(18-23-8-6-7-22(4-2)12-23)19-30(39)28(35)15-24-13-25(33)16-26(34)14-24/h6-8,12-14,16,27-30,36,39H,3-5,9-11,15,17-21,35H2,1-2H3,(H,37,41)/t27-,28+,29-,30-/m1/s1.
What are the key properties of [(3R)-pyrrolidin-3-yl] N-[(2S)-4-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-1-butylsulfonyl-3-oxobutan-2-yl]carbamate?
[(3R)-pyrrolidin-3-yl] N-[(2S)-4-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-1-butylsulfonyl-3-oxobutan-2-yl]carbamate has a molecular weight of 652.81 g/mol, XLogP of 2.50, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-pyrrolidin-3-yl] N-[(2S)-4-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-1-butylsulfonyl-3-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58998668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).