[(2R)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2S)-3-heptan-4-ylsulfonyl-2-(pyridin-3-ylmethoxycarbonylamino)propanoate

C36H48F2N4O6S — CID 90746776

IUPAC[(2R)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2S)-3-heptan-4-ylsulfonyl-2-(pyridin-3-ylmethoxycarbonylamino)propanoate
SMILESCCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)OCc1cccnc1)C(=O)O[C@H](CNCc1cccc(CC)c1)C(N)Cc1cc(F)cc(F)c1
InChIInChI=1S/C36H48F2N4O6S/c1-4-9-31(10-5-2)49(45,46)24-33(42-36(44)47-23-27-13-8-14-40-21-27)35(43)48-34(22-41-20-26-12-7-11-25(6-3)15-26)32(39)18-28-16-29(37)19-30(38)17-28/h7-8,11-17,19,21,31-34,41H,4-6,9-10,18,20,22-24,39H2,1-3H3,(H,42,44)/t32?,33-,34-/m1/s1
InChIKeyGBPQKZIVJAYLMG-VYXDYGHXSA-N
MW702.87 g/mol
LogP5.17
Rot. Bonds20

About [(2R)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2S)-3-heptan-4-ylsulfonyl-2-(pyridin-3-ylmethoxycarbonylamino)propanoate

[(2R)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2S)-3-heptan-4-ylsulfonyl-2-(pyridin-3-ylmethoxycarbonylamino)propanoate (PubChem CID 90746776) has the molecular formula C36H48F2N4O6S and a molecular weight of 702.87 g/mol. Its IUPAC name is [(2R)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2S)-3-heptan-4-ylsulfonyl-2-(pyridin-3-ylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name[(2R)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2S)-3-heptan-4-ylsulfonyl-2-(pyridin-3-ylmethoxycarbonylamino)propanoate
PubChem CID90746776
Molecular FormulaC36H48F2N4O6S
Molecular Weight702.87 g/mol
Exact Mass702.33
IUPAC Name[(2R)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2S)-3-heptan-4-ylsulfonyl-2-(pyridin-3-ylmethoxycarbonylamino)propanoate
SMILESCCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)OCc1cccnc1)C(=O)O[C@H](CNCc1cccc(CC)c1)C(N)Cc1cc(F)cc(F)c1
InChIInChI=1S/C36H48F2N4O6S/c1-4-9-31(10-5-2)49(45,46)24-33(42-36(44)47-23-27-13-8-14-40-21-27)35(43)48-34(22-41-20-26-12-7-11-25(6-3)15-26)32(39)18-28-16-29(37)19-30(38)17-28/h7-8,11-17,19,21,31-34,41H,4-6,9-10,18,20,22-24,39H2,1-3H3,(H,42,44)/t32?,33-,34-/m1/s1
InChIKeyGBPQKZIVJAYLMG-VYXDYGHXSA-N
XLogP5.17
TPSA149.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.87
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(2R)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2S)-3-heptan-4-ylsulfonyl-2-(pyridin-3-ylmethoxycarbonylamino)propanoate with MolForge

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Related Compounds

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-2-[(3-chlorobenzoyl)amino]-3-heptan-4-ylsulfonylpropanoate
CID 154066418
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-butylsulfonyl-2-(phenylmethoxycarbonylamino)propanoate
CID 58998881
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-heptan-4-ylsulfonyl-2-[[2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate
CID 69495844
pyridin-4-ylmethyl N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate
CID 10146748
pyridin-4-ylmethyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate;pyridin-3-ylmethyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate;pyridin-4-ylmethyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate
CID 158556634
formaldehyde;methanamine;4-methylheptane;pyridin-3-ylmethyl N-[1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 142191772
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-2-(methylcarbamoylamino)-4-oxooctanoate
CID 154066406
2-amino-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide;hydrochloride
CID 158110318
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl] (2S)-3-butylsulfonyl-2-(methoxycarbonylamino)propanoate
CID 154066408
acetic acid;prop-2-enyl N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate
CID 91266665
pyridin-3-ylmethyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate
CID 58998725
N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide
CID 58998596

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2S)-3-heptan-4-ylsulfonyl-2-(pyridin-3-ylmethoxycarbonylamino)propanoate?
The IUPAC name of [(2R)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2S)-3-heptan-4-ylsulfonyl-2-(pyridin-3-ylmethoxycarbonylamino)propanoate (CID 90746776) is [(2R)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2S)-3-heptan-4-ylsulfonyl-2-(pyridin-3-ylmethoxycarbonylamino)propanoate.
What is the SMILES notation for [(2R)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2S)-3-heptan-4-ylsulfonyl-2-(pyridin-3-ylmethoxycarbonylamino)propanoate?
The canonical SMILES for [(2R)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2S)-3-heptan-4-ylsulfonyl-2-(pyridin-3-ylmethoxycarbonylamino)propanoate is CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)OCc1cccnc1)C(=O)O[C@H](CNCc1cccc(CC)c1)C(N)Cc1cc(F)cc(F)c1.
What is the InChIKey of [(2R)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2S)-3-heptan-4-ylsulfonyl-2-(pyridin-3-ylmethoxycarbonylamino)propanoate?
The InChIKey is GBPQKZIVJAYLMG-VYXDYGHXSA-N. The full InChI is InChI=1S/C36H48F2N4O6S/c1-4-9-31(10-5-2)49(45,46)24-33(42-36(44)47-23-27-13-8-14-40-21-27)35(43)48-34(22-41-20-26-12-7-11-25(6-3)15-26)32(39)18-28-16-29(37)19-30(38)17-28/h7-8,11-17,19,21,31-34,41H,4-6,9-10,18,20,22-24,39H2,1-3H3,(H,42,44)/t32?,33-,34-/m1/s1.
What are the key properties of [(2R)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2S)-3-heptan-4-ylsulfonyl-2-(pyridin-3-ylmethoxycarbonylamino)propanoate?
[(2R)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2S)-3-heptan-4-ylsulfonyl-2-(pyridin-3-ylmethoxycarbonylamino)propanoate has a molecular weight of 702.87 g/mol, XLogP of 5.17, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2S)-3-heptan-4-ylsulfonyl-2-(pyridin-3-ylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 90746776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).