[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-2-[(3-chlorobenzoyl)amino]-3-heptan-4-ylsulfonylpropanoate

C36H46ClF2N3O5S — CID 154066418

IUPAC[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-2-[(3-chlorobenzoyl)amino]-3-heptan-4-ylsulfonylpropanoate
SMILESCCCC(CCC)S(=O)(=O)C[C@H](NC(=O)c1cccc(Cl)c1)C(=O)O[C@H](CNCc1cccc(CC)c1)[C@@H](N)Cc1cc(F)cc(F)c1
InChIInChI=1S/C36H46ClF2N3O5S/c1-4-9-31(10-5-2)48(45,46)23-33(42-35(43)27-13-8-14-28(37)19-27)36(44)47-34(22-41-21-25-12-7-11-24(6-3)15-25)32(40)18-26-16-29(38)20-30(39)17-26/h7-8,11-17,19-20,31-34,41H,4-6,9-10,18,21-23,40H2,1-3H3,(H,42,43)/t32-,33-,34+/m0/s1
InChIKeyWJZVEANATXLNJA-DHWXLLNHSA-N
MW706.30 g/mol
LogP5.93
Rot. Bonds19

About [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-2-[(3-chlorobenzoyl)amino]-3-heptan-4-ylsulfonylpropanoate

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-2-[(3-chlorobenzoyl)amino]-3-heptan-4-ylsulfonylpropanoate (PubChem CID 154066418) has the molecular formula C36H46ClF2N3O5S and a molecular weight of 706.30 g/mol. Its IUPAC name is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-2-[(3-chlorobenzoyl)amino]-3-heptan-4-ylsulfonylpropanoate.

Molecular Properties

Compound Name[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-2-[(3-chlorobenzoyl)amino]-3-heptan-4-ylsulfonylpropanoate
PubChem CID154066418
Molecular FormulaC36H46ClF2N3O5S
Molecular Weight706.30 g/mol
Exact Mass705.28
IUPAC Name[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-2-[(3-chlorobenzoyl)amino]-3-heptan-4-ylsulfonylpropanoate
SMILESCCCC(CCC)S(=O)(=O)C[C@H](NC(=O)c1cccc(Cl)c1)C(=O)O[C@H](CNCc1cccc(CC)c1)[C@@H](N)Cc1cc(F)cc(F)c1
InChIInChI=1S/C36H46ClF2N3O5S/c1-4-9-31(10-5-2)48(45,46)23-33(42-35(43)27-13-8-14-28(37)19-27)36(44)47-34(22-41-21-25-12-7-11-24(6-3)15-25)32(40)18-26-16-29(38)20-30(39)17-26/h7-8,11-17,19-20,31-34,41H,4-6,9-10,18,21-23,40H2,1-3H3,(H,42,43)/t32-,33-,34+/m0/s1
InChIKeyWJZVEANATXLNJA-DHWXLLNHSA-N
XLogP5.93
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.30
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-2-[(3-chlorobenzoyl)amino]-3-heptan-4-ylsulfonylpropanoate with MolForge

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Related Compounds

[(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
[(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
3-chloro-N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methylphenyl)methylamino]butan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]benzamide
CID 58966738
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]-3-fluorobenzamide
CID 10212100
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-butylsulfonyl-2-(phenylmethoxycarbonylamino)propanoate
CID 58998881
N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-4-methylbenzamide
CID 58802530
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-2-(methylcarbamoylamino)-4-oxooctanoate
CID 154066406
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-methyl-5-(propan-2-ylcarbamoyl)benzoate
CID 154066627
6-chloro-N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide;hydrochloride
CID 158322557
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(methanesulfonamido)benzoate
CID 69321700
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]-2-methylpropanamide
CID 10211520
2-amino-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide;hydrochloride
CID 158110318

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-2-[(3-chlorobenzoyl)amino]-3-heptan-4-ylsulfonylpropanoate?
The IUPAC name of [(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) is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-2-[(3-chlorobenzoyl)amino]-3-heptan-4-ylsulfonylpropanoate.
What is the SMILES notation for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-2-[(3-chlorobenzoyl)amino]-3-heptan-4-ylsulfonylpropanoate?
The canonical SMILES for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-2-[(3-chlorobenzoyl)amino]-3-heptan-4-ylsulfonylpropanoate is CCCC(CCC)S(=O)(=O)C[C@H](NC(=O)c1cccc(Cl)c1)C(=O)O[C@H](CNCc1cccc(CC)c1)[C@@H](N)Cc1cc(F)cc(F)c1.
What is the InChIKey of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-2-[(3-chlorobenzoyl)amino]-3-heptan-4-ylsulfonylpropanoate?
The InChIKey is WJZVEANATXLNJA-DHWXLLNHSA-N. The full InChI is InChI=1S/C36H46ClF2N3O5S/c1-4-9-31(10-5-2)48(45,46)23-33(42-35(43)27-13-8-14-28(37)19-27)36(44)47-34(22-41-21-25-12-7-11-24(6-3)15-25)32(40)18-26-16-29(38)20-30(39)17-26/h7-8,11-17,19-20,31-34,41H,4-6,9-10,18,21-23,40H2,1-3H3,(H,42,43)/t32-,33-,34+/m0/s1.
What are the key properties of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-2-[(3-chlorobenzoyl)amino]-3-heptan-4-ylsulfonylpropanoate?
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-2-[(3-chlorobenzoyl)amino]-3-heptan-4-ylsulfonylpropanoate has a molecular weight of 706.30 g/mol, XLogP of 5.93, 19 rotatable bonds, 3 hydrogen bond donors, and 7 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] (2R)-2-[(3-chlorobenzoyl)amino]-3-heptan-4-ylsulfonylpropanoate is sourced from PubChem (CID 154066418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).