(E)-N-(benzenesulfonyl)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-3-enamide

C33H48N4O5S — CID 123695156

IUPAC(E)-N-(benzenesulfonyl)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-3-enamide
SMILESCN[C@H](C(=O)N[C@H](C(=O)N(C)/C(=C/C(C)C(=O)NS(=O)(=O)c1ccccc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
InChIInChI=1S/C33H48N4O5S/c1-22(2)26(21-23(3)29(38)36-43(41,42)25-19-15-12-16-20-25)37(10)31(40)28(32(4,5)6)35-30(39)27(34-9)33(7,8)24-17-13-11-14-18-24/h11-23,27-28,34H,1-10H3,(H,35,39)(H,36,38)/b26-21+/t23?,27-,28-/m1/s1
InChIKeyFRULIMPEPJVNJJ-TZAKTONPSA-N
MW612.84 g/mol
LogP4.22
Rot. Bonds12

About (E)-N-(benzenesulfonyl)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-3-enamide

(E)-N-(benzenesulfonyl)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-3-enamide (PubChem CID 123695156) has the molecular formula C33H48N4O5S and a molecular weight of 612.84 g/mol. Its IUPAC name is (E)-N-(benzenesulfonyl)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-3-enamide.

Molecular Properties

Compound Name(E)-N-(benzenesulfonyl)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-3-enamide
PubChem CID123695156
Molecular FormulaC33H48N4O5S
Molecular Weight612.84 g/mol
Exact Mass612.33
IUPAC Name(E)-N-(benzenesulfonyl)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-3-enamide
SMILESCN[C@H](C(=O)N[C@H](C(=O)N(C)/C(=C/C(C)C(=O)NS(=O)(=O)c1ccccc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
InChIInChI=1S/C33H48N4O5S/c1-22(2)26(21-23(3)29(38)36-43(41,42)25-19-15-12-16-20-25)37(10)31(40)28(32(4,5)6)35-30(39)27(34-9)33(7,8)24-17-13-11-14-18-24/h11-23,27-28,34H,1-10H3,(H,35,39)(H,36,38)/b26-21+/t23?,27-,28-/m1/s1
InChIKeyFRULIMPEPJVNJJ-TZAKTONPSA-N
XLogP4.22
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.84
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(benzenesulfonyl)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-3-enamide?
The IUPAC name of (E)-N-(benzenesulfonyl)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-3-enamide (CID 123695156) is (E)-N-(benzenesulfonyl)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-3-enamide.
What is the SMILES notation for (E)-N-(benzenesulfonyl)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-3-enamide?
The canonical SMILES for (E)-N-(benzenesulfonyl)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-3-enamide is CN[C@H](C(=O)N[C@H](C(=O)N(C)/C(=C/C(C)C(=O)NS(=O)(=O)c1ccccc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.
What is the InChIKey of (E)-N-(benzenesulfonyl)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-3-enamide?
The InChIKey is FRULIMPEPJVNJJ-TZAKTONPSA-N. The full InChI is InChI=1S/C33H48N4O5S/c1-22(2)26(21-23(3)29(38)36-43(41,42)25-19-15-12-16-20-25)37(10)31(40)28(32(4,5)6)35-30(39)27(34-9)33(7,8)24-17-13-11-14-18-24/h11-23,27-28,34H,1-10H3,(H,35,39)(H,36,38)/b26-21+/t23?,27-,28-/m1/s1.
What are the key properties of (E)-N-(benzenesulfonyl)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-3-enamide?
(E)-N-(benzenesulfonyl)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-3-enamide has a molecular weight of 612.84 g/mol, XLogP of 4.22, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(benzenesulfonyl)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-3-enamide is sourced from PubChem (CID 123695156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).