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

C28H44N4O6S — CID 11713852

IUPAC(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methyl-N-[2-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-2-oxoethyl]pentanamide
SMILESCC(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIInChI=1S/C28H44N4O6S/c1-19(2)16-23(14-15-39(6,37)38)31-26(34)18-29-27(35)25(17-20(3)4)32-28(36)24(30-21(5)33)13-12-22-10-8-7-9-11-22/h7-11,14-15,19-20,23-25H,12-13,16-18H2,1-6H3,(H,29,35)(H,30,33)(H,31,34)(H,32,36)/b15-14+/t23-,24+,25+/m1/s1
InChIKeyNYFDCVWCYDTELB-GNEZGTDISA-N
MW564.75 g/mol
LogP1.86
Rot. Bonds16

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

(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methyl-N-[2-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-2-oxoethyl]pentanamide (PubChem CID 11713852) has the molecular formula C28H44N4O6S and a molecular weight of 564.75 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methyl-N-[2-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-2-oxoethyl]pentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methyl-N-[2-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-2-oxoethyl]pentanamide
PubChem CID11713852
Molecular FormulaC28H44N4O6S
Molecular Weight564.75 g/mol
Exact Mass564.30
IUPAC Name(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methyl-N-[2-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-2-oxoethyl]pentanamide
SMILESCC(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIInChI=1S/C28H44N4O6S/c1-19(2)16-23(14-15-39(6,37)38)31-26(34)18-29-27(35)25(17-20(3)4)32-28(36)24(30-21(5)33)13-12-22-10-8-7-9-11-22/h7-11,14-15,19-20,23-25H,12-13,16-18H2,1-6H3,(H,29,35)(H,30,33)(H,31,34)(H,32,36)/b15-14+/t23-,24+,25+/m1/s1
InChIKeyNYFDCVWCYDTELB-GNEZGTDISA-N
XLogP1.86
TPSA150.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.75
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methyl-N-[2-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-2-oxoethyl]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-[2-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-2-oxoethyl]pentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methyl-N-[2-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-2-oxoethyl]pentanamide (CID 11713852) is (2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methyl-N-[2-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-2-oxoethyl]pentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methyl-N-[2-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-2-oxoethyl]pentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methyl-N-[2-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-2-oxoethyl]pentanamide is CC(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=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-[2-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-2-oxoethyl]pentanamide?
The InChIKey is NYFDCVWCYDTELB-GNEZGTDISA-N. The full InChI is InChI=1S/C28H44N4O6S/c1-19(2)16-23(14-15-39(6,37)38)31-26(34)18-29-27(35)25(17-20(3)4)32-28(36)24(30-21(5)33)13-12-22-10-8-7-9-11-22/h7-11,14-15,19-20,23-25H,12-13,16-18H2,1-6H3,(H,29,35)(H,30,33)(H,31,34)(H,32,36)/b15-14+/t23-,24+,25+/m1/s1.
What are the key properties of (2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methyl-N-[2-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-2-oxoethyl]pentanamide?
(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methyl-N-[2-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-2-oxoethyl]pentanamide has a molecular weight of 564.75 g/mol, XLogP of 1.86, 16 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-[2-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-2-oxoethyl]pentanamide is sourced from PubChem (CID 11713852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).