(E,4S)-2,5-dimethyl-4-[methyl-[(2R)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]-3-methylsulfanylbutanoyl]amino]hex-2-enoic acid

C27H43N3O4S — CID 10481285

IUPAC(E,4S)-2,5-dimethyl-4-[methyl-[(2R)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]-3-methylsulfanylbutanoyl]amino]hex-2-enoic acid
SMILESCN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)SC)C(C)(C)c1ccccc1
InChIInChI=1S/C27H43N3O4S/c1-17(2)20(16-18(3)25(33)34)30(9)24(32)22(27(6,7)35-10)29-23(31)21(28-8)26(4,5)19-14-12-11-13-15-19/h11-17,20-22,28H,1-10H3,(H,29,31)(H,33,34)/b18-16+/t20-,21-,22-/m1/s1
InChIKeyADJNLKDNFTUPQY-PSRNMDMQSA-N
MW505.73 g/mol
LogP3.69
Rot. Bonds12

About (E,4S)-2,5-dimethyl-4-[methyl-[(2R)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]-3-methylsulfanylbutanoyl]amino]hex-2-enoic acid

(E,4S)-2,5-dimethyl-4-[methyl-[(2R)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]-3-methylsulfanylbutanoyl]amino]hex-2-enoic acid (PubChem CID 10481285) has the molecular formula C27H43N3O4S and a molecular weight of 505.73 g/mol. Its IUPAC name is (E,4S)-2,5-dimethyl-4-[methyl-[(2R)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]-3-methylsulfanylbutanoyl]amino]hex-2-enoic acid.

Molecular Properties

Compound Name(E,4S)-2,5-dimethyl-4-[methyl-[(2R)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]-3-methylsulfanylbutanoyl]amino]hex-2-enoic acid
PubChem CID10481285
Molecular FormulaC27H43N3O4S
Molecular Weight505.73 g/mol
Exact Mass505.30
IUPAC Name(E,4S)-2,5-dimethyl-4-[methyl-[(2R)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]-3-methylsulfanylbutanoyl]amino]hex-2-enoic acid
SMILESCN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)SC)C(C)(C)c1ccccc1
InChIInChI=1S/C27H43N3O4S/c1-17(2)20(16-18(3)25(33)34)30(9)24(32)22(27(6,7)35-10)29-23(31)21(28-8)26(4,5)19-14-12-11-13-15-19/h11-17,20-22,28H,1-10H3,(H,29,31)(H,33,34)/b18-16+/t20-,21-,22-/m1/s1
InChIKeyADJNLKDNFTUPQY-PSRNMDMQSA-N
XLogP3.69
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.73
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)-2,5-dimethyl-4-[methyl-[(2R)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]-3-methylsulfanylbutanoyl]amino]hex-2-enoic acid?
The IUPAC name of (E,4S)-2,5-dimethyl-4-[methyl-[(2R)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]-3-methylsulfanylbutanoyl]amino]hex-2-enoic acid (CID 10481285) is (E,4S)-2,5-dimethyl-4-[methyl-[(2R)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]-3-methylsulfanylbutanoyl]amino]hex-2-enoic acid.
What is the SMILES notation for (E,4S)-2,5-dimethyl-4-[methyl-[(2R)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]-3-methylsulfanylbutanoyl]amino]hex-2-enoic acid?
The canonical SMILES for (E,4S)-2,5-dimethyl-4-[methyl-[(2R)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]-3-methylsulfanylbutanoyl]amino]hex-2-enoic acid is CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)SC)C(C)(C)c1ccccc1.
What is the InChIKey of (E,4S)-2,5-dimethyl-4-[methyl-[(2R)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]-3-methylsulfanylbutanoyl]amino]hex-2-enoic acid?
The InChIKey is ADJNLKDNFTUPQY-PSRNMDMQSA-N. The full InChI is InChI=1S/C27H43N3O4S/c1-17(2)20(16-18(3)25(33)34)30(9)24(32)22(27(6,7)35-10)29-23(31)21(28-8)26(4,5)19-14-12-11-13-15-19/h11-17,20-22,28H,1-10H3,(H,29,31)(H,33,34)/b18-16+/t20-,21-,22-/m1/s1.
What are the key properties of (E,4S)-2,5-dimethyl-4-[methyl-[(2R)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]-3-methylsulfanylbutanoyl]amino]hex-2-enoic acid?
(E,4S)-2,5-dimethyl-4-[methyl-[(2R)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]-3-methylsulfanylbutanoyl]amino]hex-2-enoic acid has a molecular weight of 505.73 g/mol, XLogP of 3.69, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-2,5-dimethyl-4-[methyl-[(2R)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]-3-methylsulfanylbutanoyl]amino]hex-2-enoic acid is sourced from PubChem (CID 10481285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).