(2S)-3-methyl-N-[(2S)-3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]-2-(pent-4-enoylamino)butanamide

C33H63N3O3 — CID 101122501

About (2S)-3-methyl-N-[(2S)-3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]-2-(pent-4-enoylamino)butanamide

(2S)-3-methyl-N-[(2S)-3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]-2-(pent-4-enoylamino)butanamide (PubChem CID 101122501) has the molecular formula C33H63N3O3 and a molecular weight of 549.89 g/mol. Its IUPAC name is (2S)-3-methyl-N-[(2S)-3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]-2-(pent-4-enoylamino)butanamide.

Molecular Properties

• Compound Name: (2S)-3-methyl-N-[(2S)-3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]-2-(pent-4-enoylamino)butanamide
• PubChem CID: 101122501
• Molecular Formula: C33H63N3O3
• Molecular Weight: 549.89 g/mol
• Exact Mass: 549.49
• IUPAC Name: (2S)-3-methyl-N-[(2S)-3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]-2-(pent-4-enoylamino)butanamide
• SMILES: C=CCCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCCCCCCCCCCCCCCCCCC)C(C)C)C(C)C
• InChI: InChI=1S/C33H63N3O3/c1-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-34-32(38)30(27(3)4)36-33(39)31(28(5)6)35-29(37)25-10-8-2/h8,27-28,30-31H,2,7,9-26H2,1,3-6H3,(H,34,38)(H,35,37)(H,36,39)/t30-,31-/m0/s1
• InChIKey: WOCSZSDYOGCJBZ-CONSDPRKSA-N
• XLogP: 7.61
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 26
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.89
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-N-[(2S)-3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]-2-(pent-4-enoylamino)butanamide?

The IUPAC name of (2S)-3-methyl-N-[(2S)-3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]-2-(pent-4-enoylamino)butanamide (CID 101122501) is (2S)-3-methyl-N-[(2S)-3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]-2-(pent-4-enoylamino)butanamide.

What is the SMILES notation for (2S)-3-methyl-N-[(2S)-3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]-2-(pent-4-enoylamino)butanamide?

The canonical SMILES for (2S)-3-methyl-N-[(2S)-3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]-2-(pent-4-enoylamino)butanamide is C=CCCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCCCCCCCCCCCCCCCCCC)C(C)C)C(C)C.

What is the InChIKey of (2S)-3-methyl-N-[(2S)-3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]-2-(pent-4-enoylamino)butanamide?

The InChIKey is WOCSZSDYOGCJBZ-CONSDPRKSA-N. The full InChI is InChI=1S/C33H63N3O3/c1-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-34-32(38)30(27(3)4)36-33(39)31(28(5)6)35-29(37)25-10-8-2/h8,27-28,30-31H,2,7,9-26H2,1,3-6H3,(H,34,38)(H,35,37)(H,36,39)/t30-,31-/m0/s1.

What are the key properties of (2S)-3-methyl-N-[(2S)-3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]-2-(pent-4-enoylamino)butanamide?

(2S)-3-methyl-N-[(2S)-3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]-2-(pent-4-enoylamino)butanamide has a molecular weight of 549.89 g/mol, XLogP of 7.61, 26 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-methyl-N-[(2S)-3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]-2-(pent-4-enoylamino)butanamide is sourced from PubChem (CID 101122501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).