(2S)-N-[(E,3S)-2,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide

C32H53N5O3 — CID 11273877

About (2S)-N-[(E,3S)-2,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide

(2S)-N-[(E,3S)-2,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide (PubChem CID 11273877) has the molecular formula C32H53N5O3 and a molecular weight of 555.81 g/mol. Its IUPAC name is (2S)-N-[(E,3S)-2,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(E,3S)-2,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide
• PubChem CID: 11273877
• Molecular Formula: C32H53N5O3
• Molecular Weight: 555.81 g/mol
• Exact Mass: 555.41
• IUPAC Name: (2S)-N-[(E,3S)-2,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide
• SMILES: CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N1CCN(C)CC1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
• InChI: InChI=1S/C32H53N5O3/c1-22(2)25(21-23(3)29(39)37-19-17-35(10)18-20-37)36(11)30(40)27(31(4,5)6)34-28(38)26(33-9)32(7,8)24-15-13-12-14-16-24/h12-16,21-22,25-27,33H,17-20H2,1-11H3,(H,34,38)/b23-21+/t25-,26-,27-/m1/s1
• InChIKey: UZFFOUXHLLIHAK-ASDIUBQGSA-N
• XLogP: 3.29
• TPSA: 84.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.81
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(E,3S)-2,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide?

The IUPAC name of (2S)-N-[(E,3S)-2,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide (CID 11273877) is (2S)-N-[(E,3S)-2,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide.

What is the SMILES notation for (2S)-N-[(E,3S)-2,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide?

The canonical SMILES for (2S)-N-[(E,3S)-2,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide is CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N1CCN(C)CC1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.

What is the InChIKey of (2S)-N-[(E,3S)-2,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide?

The InChIKey is UZFFOUXHLLIHAK-ASDIUBQGSA-N. The full InChI is InChI=1S/C32H53N5O3/c1-22(2)25(21-23(3)29(39)37-19-17-35(10)18-20-37)36(11)30(40)27(31(4,5)6)34-28(38)26(33-9)32(7,8)24-15-13-12-14-16-24/h12-16,21-22,25-27,33H,17-20H2,1-11H3,(H,34,38)/b23-21+/t25-,26-,27-/m1/s1.

What are the key properties of (2S)-N-[(E,3S)-2,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide?

(2S)-N-[(E,3S)-2,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide has a molecular weight of 555.81 g/mol, XLogP of 3.29, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(E,3S)-2,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide is sourced from PubChem (CID 11273877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).