(2S)-2-acetamido-6-(2-methylpent-2-enoylamino)-N-(2-phenylethyl)hexanamide

C22H33N3O3 — CID 175051907

IUPAC(2S)-2-acetamido-6-(2-methylpent-2-enoylamino)-N-(2-phenylethyl)hexanamide
SMILESCCC=C(C)C(=O)NCCCC[C@H](NC(C)=O)C(=O)NCCc1ccccc1
InChIInChI=1S/C22H33N3O3/c1-4-10-17(2)21(27)23-15-9-8-13-20(25-18(3)26)22(28)24-16-14-19-11-6-5-7-12-19/h5-7,10-12,20H,4,8-9,13-16H2,1-3H3,(H,23,27)(H,24,28)(H,25,26)/t20-/m0/s1
InChIKeyFOLNZKAPHFQWGX-FQEVSTJZSA-N
MW387.52 g/mol
LogP2.49
Rot. Bonds12

About (2S)-2-acetamido-6-(2-methylpent-2-enoylamino)-N-(2-phenylethyl)hexanamide

(2S)-2-acetamido-6-(2-methylpent-2-enoylamino)-N-(2-phenylethyl)hexanamide (PubChem CID 175051907) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is (2S)-2-acetamido-6-(2-methylpent-2-enoylamino)-N-(2-phenylethyl)hexanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-6-(2-methylpent-2-enoylamino)-N-(2-phenylethyl)hexanamide
PubChem CID175051907
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Name(2S)-2-acetamido-6-(2-methylpent-2-enoylamino)-N-(2-phenylethyl)hexanamide
SMILESCCC=C(C)C(=O)NCCCC[C@H](NC(C)=O)C(=O)NCCc1ccccc1
InChIInChI=1S/C22H33N3O3/c1-4-10-17(2)21(27)23-15-9-8-13-20(25-18(3)26)22(28)24-16-14-19-11-6-5-7-12-19/h5-7,10-12,20H,4,8-9,13-16H2,1-3H3,(H,23,27)(H,24,28)(H,25,26)/t20-/m0/s1
InChIKeyFOLNZKAPHFQWGX-FQEVSTJZSA-N
XLogP2.49
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-6-(2-methylpent-2-enoylamino)-N-(2-phenylethyl)hexanamide?
The IUPAC name of (2S)-2-acetamido-6-(2-methylpent-2-enoylamino)-N-(2-phenylethyl)hexanamide (CID 175051907) is (2S)-2-acetamido-6-(2-methylpent-2-enoylamino)-N-(2-phenylethyl)hexanamide.
What is the SMILES notation for (2S)-2-acetamido-6-(2-methylpent-2-enoylamino)-N-(2-phenylethyl)hexanamide?
The canonical SMILES for (2S)-2-acetamido-6-(2-methylpent-2-enoylamino)-N-(2-phenylethyl)hexanamide is CCC=C(C)C(=O)NCCCC[C@H](NC(C)=O)C(=O)NCCc1ccccc1.
What is the InChIKey of (2S)-2-acetamido-6-(2-methylpent-2-enoylamino)-N-(2-phenylethyl)hexanamide?
The InChIKey is FOLNZKAPHFQWGX-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-4-10-17(2)21(27)23-15-9-8-13-20(25-18(3)26)22(28)24-16-14-19-11-6-5-7-12-19/h5-7,10-12,20H,4,8-9,13-16H2,1-3H3,(H,23,27)(H,24,28)(H,25,26)/t20-/m0/s1.
What are the key properties of (2S)-2-acetamido-6-(2-methylpent-2-enoylamino)-N-(2-phenylethyl)hexanamide?
(2S)-2-acetamido-6-(2-methylpent-2-enoylamino)-N-(2-phenylethyl)hexanamide has a molecular weight of 387.52 g/mol, XLogP of 2.49, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-6-(2-methylpent-2-enoylamino)-N-(2-phenylethyl)hexanamide is sourced from PubChem (CID 175051907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).