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

C38H51F2N3O5S — CID 58998689

IUPAC[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-heptan-4-ylsulfonyl-2-(3-phenylpropanoylamino)propanoate
SMILESCCCC(CCC)S(=O)(=O)CC(NC(=O)CCc1ccccc1)C(=O)O[C@H](CNCc1cccc(CC)c1)[C@@H](N)Cc1cc(F)cc(F)c1
InChIInChI=1S/C38H51F2N3O5S/c1-4-11-33(12-5-2)49(46,47)26-35(43-37(44)18-17-28-13-8-7-9-14-28)38(45)48-36(25-42-24-29-16-10-15-27(6-3)19-29)34(41)22-30-20-31(39)23-32(40)21-30/h7-10,13-16,19-21,23,33-36,42H,4-6,11-12,17-18,22,24-26,41H2,1-3H3,(H,43,44)/t34-,35?,36+/m0/s1
InChIKeyIKBSCMCHCUOJOM-LOZVQPLVSA-N
MW699.91 g/mol
LogP5.60
Rot. Bonds21

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

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-heptan-4-ylsulfonyl-2-(3-phenylpropanoylamino)propanoate (PubChem CID 58998689) has the molecular formula C38H51F2N3O5S and a molecular weight of 699.91 g/mol. Its IUPAC name is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-heptan-4-ylsulfonyl-2-(3-phenylpropanoylamino)propanoate.

Molecular Properties

Compound Name[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-heptan-4-ylsulfonyl-2-(3-phenylpropanoylamino)propanoate
PubChem CID58998689
Molecular FormulaC38H51F2N3O5S
Molecular Weight699.91 g/mol
Exact Mass699.35
IUPAC Name[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-heptan-4-ylsulfonyl-2-(3-phenylpropanoylamino)propanoate
SMILESCCCC(CCC)S(=O)(=O)CC(NC(=O)CCc1ccccc1)C(=O)O[C@H](CNCc1cccc(CC)c1)[C@@H](N)Cc1cc(F)cc(F)c1
InChIInChI=1S/C38H51F2N3O5S/c1-4-11-33(12-5-2)49(46,47)26-35(43-37(44)18-17-28-13-8-7-9-14-28)38(45)48-36(25-42-24-29-16-10-15-27(6-3)19-29)34(41)22-30-20-31(39)23-32(40)21-30/h7-10,13-16,19-21,23,33-36,42H,4-6,11-12,17-18,22,24-26,41H2,1-3H3,(H,43,44)/t34-,35?,36+/m0/s1
InChIKeyIKBSCMCHCUOJOM-LOZVQPLVSA-N
XLogP5.60
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.91
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-heptan-4-ylsulfonyl-2-(3-phenylpropanoylamino)propanoate?
The IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-heptan-4-ylsulfonyl-2-(3-phenylpropanoylamino)propanoate (CID 58998689) is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-heptan-4-ylsulfonyl-2-(3-phenylpropanoylamino)propanoate.
What is the SMILES notation for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-heptan-4-ylsulfonyl-2-(3-phenylpropanoylamino)propanoate?
The canonical SMILES for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-heptan-4-ylsulfonyl-2-(3-phenylpropanoylamino)propanoate is CCCC(CCC)S(=O)(=O)CC(NC(=O)CCc1ccccc1)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] 3-heptan-4-ylsulfonyl-2-(3-phenylpropanoylamino)propanoate?
The InChIKey is IKBSCMCHCUOJOM-LOZVQPLVSA-N. The full InChI is InChI=1S/C38H51F2N3O5S/c1-4-11-33(12-5-2)49(46,47)26-35(43-37(44)18-17-28-13-8-7-9-14-28)38(45)48-36(25-42-24-29-16-10-15-27(6-3)19-29)34(41)22-30-20-31(39)23-32(40)21-30/h7-10,13-16,19-21,23,33-36,42H,4-6,11-12,17-18,22,24-26,41H2,1-3H3,(H,43,44)/t34-,35?,36+/m0/s1.
What are the key properties of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-heptan-4-ylsulfonyl-2-(3-phenylpropanoylamino)propanoate?
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-heptan-4-ylsulfonyl-2-(3-phenylpropanoylamino)propanoate has a molecular weight of 699.91 g/mol, XLogP of 5.60, 21 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] 3-heptan-4-ylsulfonyl-2-(3-phenylpropanoylamino)propanoate is sourced from PubChem (CID 58998689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).