[(2S)-2-[[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]-3-phenylpropyl]-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]azanium

C34H45FN5O5S+ — CID 44629543

IUPAC[(2S)-2-[[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]-3-phenylpropyl]-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]azanium
SMILESCC(C)CNC(=O)[C@H](C)[NH2+]C[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1
InChIInChI=1S/C34H44FN5O5S/c1-22(2)20-37-32(41)24(4)36-21-30(16-25-10-8-7-9-11-25)39-34(43)28-17-27(18-31(19-28)40(5)46(6,44)45)33(42)38-23(3)26-12-14-29(35)15-13-26/h7-15,17-19,22-24,30,36H,16,20-21H2,1-6H3,(H,37,41)(H,38,42)(H,39,43)/p+1/t23-,24+,30+/m1/s1
InChIKeyFZTXBRKPIRTQCY-QEGDFHJFSA-O
MW654.83 g/mol
LogP2.78
Rot. Bonds15

About [(2S)-2-[[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]-3-phenylpropyl]-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]azanium

[(2S)-2-[[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]-3-phenylpropyl]-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]azanium (PubChem CID 44629543) has the molecular formula C34H45FN5O5S+ and a molecular weight of 654.83 g/mol. Its IUPAC name is [(2S)-2-[[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]-3-phenylpropyl]-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name[(2S)-2-[[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]-3-phenylpropyl]-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]azanium
PubChem CID44629543
Molecular FormulaC34H45FN5O5S+
Molecular Weight654.83 g/mol
Exact Mass654.31
IUPAC Name[(2S)-2-[[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]-3-phenylpropyl]-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]azanium
SMILESCC(C)CNC(=O)[C@H](C)[NH2+]C[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1
InChIInChI=1S/C34H44FN5O5S/c1-22(2)20-37-32(41)24(4)36-21-30(16-25-10-8-7-9-11-25)39-34(43)28-17-27(18-31(19-28)40(5)46(6,44)45)33(42)38-23(3)26-12-14-29(35)15-13-26/h7-15,17-19,22-24,30,36H,16,20-21H2,1-6H3,(H,37,41)(H,38,42)(H,39,43)/p+1/t23-,24+,30+/m1/s1
InChIKeyFZTXBRKPIRTQCY-QEGDFHJFSA-O
XLogP2.78
TPSA141.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.83
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze [(2S)-2-[[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]-3-phenylpropyl]-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]azanium with MolForge

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Related Compounds

N1-((2S,3S,5R)-3-amino-6-(4-fluorophenylamino)-5-methyl-6-oxo-1-phenylhexan-2-yl)-N3,N3-dipropylisophthalamide
CID 5494423
1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-{[(1S)-3-methanesulfonyl-1-[(2-methylpropyl)carbamoyl]propyl]amino}-3-phenylpropan-2-yl]-5-(N-methylmethanesulfonamido)benzene-1,3-dicarboxamide
CID 11193493
1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(N-methylmethanesulfonamido)-3-N-[(2S)-1-{[(1S)-1-[(2-methylpropyl)carbamoyl]butyl]amino}-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide
CID 11262463
1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(N-methylmethanesulfonamido)-3-N-[(2S)-1-({[(2-methylpropyl)carbamoyl]methyl}amino)-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide
CID 11273691
1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(N-methylmethanesulfonamido)-3-N-[(2S)-1-{[(1S)-1-[(2-methylpropyl)carbamoyl]propyl]amino}-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide
CID 11273865
1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-{[(1S)-3-hydroxy-1-[(2-methylpropyl)carbamoyl]propyl]amino}-3-phenylpropan-2-yl]-5-(N-methylmethanesulfonamido)benzene-1,3-dicarboxamide
CID 11342913
1-N-[(2S)-1-{[(1S)-1-(ethylcarbamoyl)ethyl]amino}-3-phenylpropan-2-yl]-3-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(N-methylmethanesulfonamido)benzene-1,3-dicarboxamide
CID 11399412
1-N-[(2S)-1-{[(1S)-1-(cyclopropylcarbamoyl)ethyl]amino}-3-phenylpropan-2-yl]-3-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(N-methylmethanesulfonamido)benzene-1,3-dicarboxamide
CID 11479212
N-(2-methylpropyl)-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-L-norleucinamide
CID 11606910
1-N-[(2S)-1-{[(1S)-1-(benzylcarbamoyl)ethyl]amino}-3-phenylpropan-2-yl]-3-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(N-methylmethanesulfonamido)benzene-1,3-dicarboxamide
CID 11787283
N-[(1S)-1-benzyl-2-{[(1S)-2-(isobutylamino)-1-methyl-2-oxoethyl]amino}ethyl]-N'-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]isophthalamide
CID 23644701
macrocyclic BACE inhibitor, 12
CID 23647411

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]-3-phenylpropyl]-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]azanium?
The IUPAC name of [(2S)-2-[[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]-3-phenylpropyl]-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]azanium (CID 44629543) is [(2S)-2-[[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]-3-phenylpropyl]-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]azanium.
What is the SMILES notation for [(2S)-2-[[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]-3-phenylpropyl]-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]azanium?
The canonical SMILES for [(2S)-2-[[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]-3-phenylpropyl]-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]azanium is CC(C)CNC(=O)[C@H](C)[NH2+]C[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1.
What is the InChIKey of [(2S)-2-[[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]-3-phenylpropyl]-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]azanium?
The InChIKey is FZTXBRKPIRTQCY-QEGDFHJFSA-O. The full InChI is InChI=1S/C34H44FN5O5S/c1-22(2)20-37-32(41)24(4)36-21-30(16-25-10-8-7-9-11-25)39-34(43)28-17-27(18-31(19-28)40(5)46(6,44)45)33(42)38-23(3)26-12-14-29(35)15-13-26/h7-15,17-19,22-24,30,36H,16,20-21H2,1-6H3,(H,37,41)(H,38,42)(H,39,43)/p+1/t23-,24+,30+/m1/s1.
What are the key properties of [(2S)-2-[[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]-3-phenylpropyl]-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]azanium?
[(2S)-2-[[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]-3-phenylpropyl]-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]azanium has a molecular weight of 654.83 g/mol, XLogP of 2.78, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]-3-phenylpropyl]-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 44629543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).