(2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(E,3S)-1-diethoxyphosphoryl-5-methylhex-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide

C32H53N6O6P — CID 46196711

About (2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(E,3S)-1-diethoxyphosphoryl-5-methylhex-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide

(2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(E,3S)-1-diethoxyphosphoryl-5-methylhex-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide (PubChem CID 46196711) has the molecular formula C32H53N6O6P and a molecular weight of 648.79 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(E,3S)-1-diethoxyphosphoryl-5-methylhex-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(E,3S)-1-diethoxyphosphoryl-5-methylhex-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
• PubChem CID: 46196711
• Molecular Formula: C32H53N6O6P
• Molecular Weight: 648.79 g/mol
• Exact Mass: 648.38
• IUPAC Name: (2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(E,3S)-1-diethoxyphosphoryl-5-methylhex-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
• SMILES: CCOP(=O)(/C=C/[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])OCC
• InChI: InChI=1S/C32H53N6O6P/c1-9-43-45(42,44-10-2)17-16-26(18-22(3)4)34-30(39)27(19-23(5)6)35-31(40)28(20-24(7)8)36-32(41)29(37-38-33)21-25-14-12-11-13-15-25/h11-17,22-24,26-29H,9-10,18-21H2,1-8H3,(H,34,39)(H,35,40)(H,36,41)/b17-16+/t26-,27+,28+,29+/m1/s1
• InChIKey: MAYLHNATMCXZSQ-KQROQYMGSA-N
• XLogP: 6.28
• TPSA: 171.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.79
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(E,3S)-1-diethoxyphosphoryl-5-methylhex-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide?

The IUPAC name of (2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(E,3S)-1-diethoxyphosphoryl-5-methylhex-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide (CID 46196711) is (2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(E,3S)-1-diethoxyphosphoryl-5-methylhex-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(E,3S)-1-diethoxyphosphoryl-5-methylhex-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(E,3S)-1-diethoxyphosphoryl-5-methylhex-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide is CCOP(=O)(/C=C/[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])OCC.

What is the InChIKey of (2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(E,3S)-1-diethoxyphosphoryl-5-methylhex-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide?

The InChIKey is MAYLHNATMCXZSQ-KQROQYMGSA-N. The full InChI is InChI=1S/C32H53N6O6P/c1-9-43-45(42,44-10-2)17-16-26(18-22(3)4)34-30(39)27(19-23(5)6)35-31(40)28(20-24(7)8)36-32(41)29(37-38-33)21-25-14-12-11-13-15-25/h11-17,22-24,26-29H,9-10,18-21H2,1-8H3,(H,34,39)(H,35,40)(H,36,41)/b17-16+/t26-,27+,28+,29+/m1/s1.

What are the key properties of (2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(E,3S)-1-diethoxyphosphoryl-5-methylhex-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide?

(2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(E,3S)-1-diethoxyphosphoryl-5-methylhex-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide has a molecular weight of 648.79 g/mol, XLogP of 6.28, 21 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(E,3S)-1-diethoxyphosphoryl-5-methylhex-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 46196711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).