[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-5-methylhex-2-en-2-yl]phosphonic acid

C26H44N3O5P — CID 91072463

About [(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-5-methylhex-2-en-2-yl]phosphonic acid

[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-5-methylhex-2-en-2-yl]phosphonic acid (PubChem CID 91072463) has the molecular formula C26H44N3O5P and a molecular weight of 509.63 g/mol. Its IUPAC name is [(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-5-methylhex-2-en-2-yl]phosphonic acid.

Molecular Properties

• Compound Name: [(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-5-methylhex-2-en-2-yl]phosphonic acid
• PubChem CID: 91072463
• Molecular Formula: C26H44N3O5P
• Molecular Weight: 509.63 g/mol
• Exact Mass: 509.30
• IUPAC Name: [(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-5-methylhex-2-en-2-yl]phosphonic acid
• SMILES: CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C=C(C)P(=O)(O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
• InChI: InChI=1S/C26H44N3O5P/c1-17(2)20(16-18(3)35(32,33)34)29(10)24(31)22(25(4,5)6)28-23(30)21(27-9)26(7,8)19-14-12-11-13-15-19/h11-17,20-22,27H,1-10H3,(H,28,30)(H2,32,33,34)/t20-,21-,22-/m1/s1
• InChIKey: ALOCVUJEJWBAHD-YPAWHYETSA-N
• XLogP: 3.65
• TPSA: 118.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.63
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-5-methylhex-2-en-2-yl]phosphonic acid?

The IUPAC name of [(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-5-methylhex-2-en-2-yl]phosphonic acid (CID 91072463) is [(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-5-methylhex-2-en-2-yl]phosphonic acid.

What is the SMILES notation for [(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-5-methylhex-2-en-2-yl]phosphonic acid?

The canonical SMILES for [(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-5-methylhex-2-en-2-yl]phosphonic acid is CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C=C(C)P(=O)(O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.

What is the InChIKey of [(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-5-methylhex-2-en-2-yl]phosphonic acid?

The InChIKey is ALOCVUJEJWBAHD-YPAWHYETSA-N. The full InChI is InChI=1S/C26H44N3O5P/c1-17(2)20(16-18(3)35(32,33)34)29(10)24(31)22(25(4,5)6)28-23(30)21(27-9)26(7,8)19-14-12-11-13-15-19/h11-17,20-22,27H,1-10H3,(H,28,30)(H2,32,33,34)/t20-,21-,22-/m1/s1.

What are the key properties of [(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-5-methylhex-2-en-2-yl]phosphonic acid?

[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-5-methylhex-2-en-2-yl]phosphonic acid has a molecular weight of 509.63 g/mol, XLogP of 3.65, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-5-methylhex-2-en-2-yl]phosphonic acid is sourced from PubChem (CID 91072463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).