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

C34H49ClN4O5S — CID 90425207

IUPAC(E,4S)-N-[(3-chlorophenyl)methylsulfonyl]-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide
SMILESCN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)NS(=O)(=O)Cc1cccc(Cl)c1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
InChIInChI=1S/C34H49ClN4O5S/c1-22(2)27(19-23(3)30(40)38-45(43,44)21-24-15-14-18-26(35)20-24)39(10)32(42)29(33(4,5)6)37-31(41)28(36-9)34(7,8)25-16-12-11-13-17-25/h11-20,22,27-29,36H,21H2,1-10H3,(H,37,41)(H,38,40)/b23-19+/t27-,28-,29-/m1/s1
InChIKeyWCIXCYQBUKKCRY-UHOQTYRKSA-N
MW661.31 g/mol
LogP4.81
Rot. Bonds13

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

(E,4S)-N-[(3-chlorophenyl)methylsulfonyl]-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide (PubChem CID 90425207) has the molecular formula C34H49ClN4O5S and a molecular weight of 661.31 g/mol. Its IUPAC name is (E,4S)-N-[(3-chlorophenyl)methylsulfonyl]-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide.

Molecular Properties

Compound Name(E,4S)-N-[(3-chlorophenyl)methylsulfonyl]-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide
PubChem CID90425207
Molecular FormulaC34H49ClN4O5S
Molecular Weight661.31 g/mol
Exact Mass660.31
IUPAC Name(E,4S)-N-[(3-chlorophenyl)methylsulfonyl]-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide
SMILESCN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)NS(=O)(=O)Cc1cccc(Cl)c1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
InChIInChI=1S/C34H49ClN4O5S/c1-22(2)27(19-23(3)30(40)38-45(43,44)21-24-15-14-18-26(35)20-24)39(10)32(42)29(33(4,5)6)37-31(41)28(36-9)34(7,8)25-16-12-11-13-17-25/h11-20,22,27-29,36H,21H2,1-10H3,(H,37,41)(H,38,40)/b23-19+/t27-,28-,29-/m1/s1
InChIKeyWCIXCYQBUKKCRY-UHOQTYRKSA-N
XLogP4.81
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.31
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,4S)-N-[(3-chlorophenyl)methylsulfonyl]-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide?
The IUPAC name of (E,4S)-N-[(3-chlorophenyl)methylsulfonyl]-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide (CID 90425207) is (E,4S)-N-[(3-chlorophenyl)methylsulfonyl]-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide.
What is the SMILES notation for (E,4S)-N-[(3-chlorophenyl)methylsulfonyl]-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide?
The canonical SMILES for (E,4S)-N-[(3-chlorophenyl)methylsulfonyl]-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide is CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)NS(=O)(=O)Cc1cccc(Cl)c1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.
What is the InChIKey of (E,4S)-N-[(3-chlorophenyl)methylsulfonyl]-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide?
The InChIKey is WCIXCYQBUKKCRY-UHOQTYRKSA-N. The full InChI is InChI=1S/C34H49ClN4O5S/c1-22(2)27(19-23(3)30(40)38-45(43,44)21-24-15-14-18-26(35)20-24)39(10)32(42)29(33(4,5)6)37-31(41)28(36-9)34(7,8)25-16-12-11-13-17-25/h11-20,22,27-29,36H,21H2,1-10H3,(H,37,41)(H,38,40)/b23-19+/t27-,28-,29-/m1/s1.
What are the key properties of (E,4S)-N-[(3-chlorophenyl)methylsulfonyl]-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide?
(E,4S)-N-[(3-chlorophenyl)methylsulfonyl]-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide has a molecular weight of 661.31 g/mol, XLogP of 4.81, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-N-[(3-chlorophenyl)methylsulfonyl]-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide is sourced from PubChem (CID 90425207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).