(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-oxopropan-2-yl]pentanamide

C29H46N4O6S — CID 11556056

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-oxopropan-2-yl]pentanamide
SMILESCC(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIInChI=1S/C29H46N4O6S/c1-19(2)17-24(15-16-40(7,38)39)32-27(35)21(5)30-29(37)26(18-20(3)4)33-28(36)25(31-22(6)34)14-13-23-11-9-8-10-12-23/h8-12,15-16,19-21,24-26H,13-14,17-18H2,1-7H3,(H,30,37)(H,31,34)(H,32,35)(H,33,36)/b16-15+/t21-,24+,25-,26-/m0/s1
InChIKeyWUQZWLVEKPBGGU-WXIXLNPNSA-N
MW578.78 g/mol
LogP2.25
Rot. Bonds16

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-oxopropan-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-oxopropan-2-yl]pentanamide (PubChem CID 11556056) has the molecular formula C29H46N4O6S and a molecular weight of 578.78 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-oxopropan-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-oxopropan-2-yl]pentanamide
PubChem CID11556056
Molecular FormulaC29H46N4O6S
Molecular Weight578.78 g/mol
Exact Mass578.31
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-oxopropan-2-yl]pentanamide
SMILESCC(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIInChI=1S/C29H46N4O6S/c1-19(2)17-24(15-16-40(7,38)39)32-27(35)21(5)30-29(37)26(18-20(3)4)33-28(36)25(31-22(6)34)14-13-23-11-9-8-10-12-23/h8-12,15-16,19-21,24-26H,13-14,17-18H2,1-7H3,(H,30,37)(H,31,34)(H,32,35)(H,33,36)/b16-15+/t21-,24+,25-,26-/m0/s1
InChIKeyWUQZWLVEKPBGGU-WXIXLNPNSA-N
XLogP2.25
TPSA150.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.78
LogP ≤ 52.25
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-oxopropan-2-yl]pentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-oxopropan-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-oxopropan-2-yl]pentanamide (CID 11556056) 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-oxopropan-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-oxopropan-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-oxopropan-2-yl]pentanamide is CC(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)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-oxopropan-2-yl]pentanamide?
The InChIKey is WUQZWLVEKPBGGU-WXIXLNPNSA-N. The full InChI is InChI=1S/C29H46N4O6S/c1-19(2)17-24(15-16-40(7,38)39)32-27(35)21(5)30-29(37)26(18-20(3)4)33-28(36)25(31-22(6)34)14-13-23-11-9-8-10-12-23/h8-12,15-16,19-21,24-26H,13-14,17-18H2,1-7H3,(H,30,37)(H,31,34)(H,32,35)(H,33,36)/b16-15+/t21-,24+,25-,26-/m0/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-oxopropan-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-oxopropan-2-yl]pentanamide has a molecular weight of 578.78 g/mol, XLogP of 2.25, 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-[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]pentanamide is sourced from PubChem (CID 11556056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).