(2S)-N-[(E,3S)-1-dimethoxyphosphoryl-4-methylpent-1-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide

C27H46N3O5P — CID 87659002

About (2S)-N-[(E,3S)-1-dimethoxyphosphoryl-4-methylpent-1-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide

(2S)-N-[(E,3S)-1-dimethoxyphosphoryl-4-methylpent-1-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide (PubChem CID 87659002) has the molecular formula C27H46N3O5P and a molecular weight of 523.66 g/mol. Its IUPAC name is (2S)-N-[(E,3S)-1-dimethoxyphosphoryl-4-methylpent-1-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)-1-dimethoxyphosphoryl-4-methylpent-1-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide
• PubChem CID: 87659002
• Molecular Formula: C27H46N3O5P
• Molecular Weight: 523.66 g/mol
• Exact Mass: 523.32
• IUPAC Name: (2S)-N-[(E,3S)-1-dimethoxyphosphoryl-4-methylpent-1-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/P(=O)(OC)OC)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
• InChI: InChI=1S/C27H46N3O5P/c1-19(2)21(17-18-36(33,34-10)35-11)30(9)25(32)23(26(3,4)5)29-24(31)22(28-8)27(6,7)20-15-13-12-14-16-20/h12-19,21-23,28H,1-11H3,(H,29,31)/b18-17+/t21-,22-,23-/m1/s1
• InChIKey: JBKIZXUSQWLSFR-AKWJUXENSA-N
• XLogP: 4.57
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.66
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(E,3S)-1-dimethoxyphosphoryl-4-methylpent-1-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)-1-dimethoxyphosphoryl-4-methylpent-1-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide (CID 87659002) is (2S)-N-[(E,3S)-1-dimethoxyphosphoryl-4-methylpent-1-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)-1-dimethoxyphosphoryl-4-methylpent-1-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)-1-dimethoxyphosphoryl-4-methylpent-1-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/P(=O)(OC)OC)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.

What is the InChIKey of (2S)-N-[(E,3S)-1-dimethoxyphosphoryl-4-methylpent-1-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide?

The InChIKey is JBKIZXUSQWLSFR-AKWJUXENSA-N. The full InChI is InChI=1S/C27H46N3O5P/c1-19(2)21(17-18-36(33,34-10)35-11)30(9)25(32)23(26(3,4)5)29-24(31)22(28-8)27(6,7)20-15-13-12-14-16-20/h12-19,21-23,28H,1-11H3,(H,29,31)/b18-17+/t21-,22-,23-/m1/s1.

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

(2S)-N-[(E,3S)-1-dimethoxyphosphoryl-4-methylpent-1-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide has a molecular weight of 523.66 g/mol, XLogP of 4.57, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(E,3S)-1-dimethoxyphosphoryl-4-methylpent-1-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide is sourced from PubChem (CID 87659002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).