2-[[(2S)-2-[5-(dimethylamino)pentanoylamino]-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide

C41H61N5O6 — CID 87415438

About 2-[[(2S)-2-[5-(dimethylamino)pentanoylamino]-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide

2-[[(2S)-2-[5-(dimethylamino)pentanoylamino]-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide (PubChem CID 87415438) has the molecular formula C41H61N5O6 and a molecular weight of 719.97 g/mol. Its IUPAC name is 2-[[(2S)-2-[5-(dimethylamino)pentanoylamino]-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[5-(dimethylamino)pentanoylamino]-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide
• PubChem CID: 87415438
• Molecular Formula: C41H61N5O6
• Molecular Weight: 719.97 g/mol
• Exact Mass: 719.46
• IUPAC Name: 2-[[(2S)-2-[5-(dimethylamino)pentanoylamino]-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide
• SMILES: CC(C)CC(NC(=O)[C@H](CCc1ccccc1)NC(=O)CCCCN(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)C1(C)CO1
• InChI: InChI=1S/C41H61N5O6/c1-28(2)24-33(37(48)41(5)27-52-41)43-40(51)35(26-31-18-12-9-13-19-31)45-39(50)34(25-29(3)4)44-38(49)32(22-21-30-16-10-8-11-17-30)42-36(47)20-14-15-23-46(6)7/h8-13,16-19,28-29,32-35H,14-15,20-27H2,1-7H3,(H,42,47)(H,43,51)(H,44,49)(H,45,50)/t32-,33?,34?,35-,41?/m0/s1
• InChIKey: PLGWQUSDKGGUAB-XVGMOLLFSA-N
• XLogP: 3.98
• TPSA: 149.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	719.97
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[5-(dimethylamino)pentanoylamino]-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide?

The IUPAC name of 2-[[(2S)-2-[5-(dimethylamino)pentanoylamino]-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide (CID 87415438) is 2-[[(2S)-2-[5-(dimethylamino)pentanoylamino]-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide.

What is the SMILES notation for 2-[[(2S)-2-[5-(dimethylamino)pentanoylamino]-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide?

The canonical SMILES for 2-[[(2S)-2-[5-(dimethylamino)pentanoylamino]-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide is CC(C)CC(NC(=O)[C@H](CCc1ccccc1)NC(=O)CCCCN(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)C1(C)CO1.

What is the InChIKey of 2-[[(2S)-2-[5-(dimethylamino)pentanoylamino]-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide?

The InChIKey is PLGWQUSDKGGUAB-XVGMOLLFSA-N. The full InChI is InChI=1S/C41H61N5O6/c1-28(2)24-33(37(48)41(5)27-52-41)43-40(51)35(26-31-18-12-9-13-19-31)45-39(50)34(25-29(3)4)44-38(49)32(22-21-30-16-10-8-11-17-30)42-36(47)20-14-15-23-46(6)7/h8-13,16-19,28-29,32-35H,14-15,20-27H2,1-7H3,(H,42,47)(H,43,51)(H,44,49)(H,45,50)/t32-,33?,34?,35-,41?/m0/s1.

What are the key properties of 2-[[(2S)-2-[5-(dimethylamino)pentanoylamino]-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide?

2-[[(2S)-2-[5-(dimethylamino)pentanoylamino]-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide has a molecular weight of 719.97 g/mol, XLogP of 3.98, 23 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[5-(dimethylamino)pentanoylamino]-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide is sourced from PubChem (CID 87415438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).