(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide

C35H50N4O6S — CID 11693148

IUPAC(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide
SMILESCC(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIInChI=1S/C35H50N4O6S/c1-24(2)21-29(19-20-46(6,44)45)37-34(42)32(23-28-15-11-8-12-16-28)39-35(43)31(22-25(3)4)38-33(41)30(36-26(5)40)18-17-27-13-9-7-10-14-27/h7-16,19-20,24-25,29-32H,17-18,21-23H2,1-6H3,(H,36,40)(H,37,42)(H,38,41)(H,39,43)/b20-19+/t29-,30+,31+,32+/m1/s1
InChIKeyUIUWSHIRBDIYGM-QLEUBDALSA-N
MW654.87 g/mol
LogP3.47
Rot. Bonds18

About (2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide

(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide (PubChem CID 11693148) has the molecular formula C35H50N4O6S and a molecular weight of 654.87 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide
PubChem CID11693148
Molecular FormulaC35H50N4O6S
Molecular Weight654.87 g/mol
Exact Mass654.35
IUPAC Name(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide
SMILESCC(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIInChI=1S/C35H50N4O6S/c1-24(2)21-29(19-20-46(6,44)45)37-34(42)32(23-28-15-11-8-12-16-28)39-35(43)31(22-25(3)4)38-33(41)30(36-26(5)40)18-17-27-13-9-7-10-14-27/h7-16,19-20,24-25,29-32H,17-18,21-23H2,1-6H3,(H,36,40)(H,37,42)(H,38,41)(H,39,43)/b20-19+/t29-,30+,31+,32+/m1/s1
InChIKeyUIUWSHIRBDIYGM-QLEUBDALSA-N
XLogP3.47
TPSA150.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.87
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide (CID 11693148) is (2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide is CC(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide?
The InChIKey is UIUWSHIRBDIYGM-QLEUBDALSA-N. The full InChI is InChI=1S/C35H50N4O6S/c1-24(2)21-29(19-20-46(6,44)45)37-34(42)32(23-28-15-11-8-12-16-28)39-35(43)31(22-25(3)4)38-33(41)30(36-26(5)40)18-17-27-13-9-7-10-14-27/h7-16,19-20,24-25,29-32H,17-18,21-23H2,1-6H3,(H,36,40)(H,37,42)(H,38,41)(H,39,43)/b20-19+/t29-,30+,31+,32+/m1/s1.
What are the key properties of (2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide?
(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide has a molecular weight of 654.87 g/mol, XLogP of 3.47, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide is sourced from PubChem (CID 11693148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).