(2R)-2-(3,3-dihydroxyprop-1-en-2-yl)-4-methyl-N-[(2S)-1-oxo-1-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]-3-phenylpropan-2-yl]pentanamide

C34H53N5O6S — CID 59955196

About (2R)-2-(3,3-dihydroxyprop-1-en-2-yl)-4-methyl-N-[(2S)-1-oxo-1-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]-3-phenylpropan-2-yl]pentanamide

(2R)-2-(3,3-dihydroxyprop-1-en-2-yl)-4-methyl-N-[(2S)-1-oxo-1-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]-3-phenylpropan-2-yl]pentanamide (PubChem CID 59955196) has the molecular formula C34H53N5O6S and a molecular weight of 659.89 g/mol. Its IUPAC name is (2R)-2-(3,3-dihydroxyprop-1-en-2-yl)-4-methyl-N-[(2S)-1-oxo-1-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]-3-phenylpropan-2-yl]pentanamide.

Molecular Properties

• Compound Name: (2R)-2-(3,3-dihydroxyprop-1-en-2-yl)-4-methyl-N-[(2S)-1-oxo-1-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]-3-phenylpropan-2-yl]pentanamide
• PubChem CID: 59955196
• Molecular Formula: C34H53N5O6S
• Molecular Weight: 659.89 g/mol
• Exact Mass: 659.37
• IUPAC Name: (2R)-2-(3,3-dihydroxyprop-1-en-2-yl)-4-methyl-N-[(2S)-1-oxo-1-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]-3-phenylpropan-2-yl]pentanamide
• SMILES: C=C(C(O)O)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCCCNC(=O)CCCCC1SCC2NC(=O)NC21
• InChI: InChI=1S/C34H53N5O6S/c1-22(2)19-25(23(3)33(43)44)31(41)37-26(20-24-13-7-6-8-14-24)32(42)36-18-12-5-4-11-17-35-29(40)16-10-9-15-28-30-27(21-46-28)38-34(45)39-30/h6-8,13-14,22,25-28,30,33,43-44H,3-5,9-12,15-21H2,1-2H3,(H,35,40)(H,36,42)(H,37,41)(H2,38,39,45)/t25-,26+,27?,28?,30?/m1/s1
• InChIKey: CUOUPZDIBFAVBB-NRYWGZDKSA-N
• XLogP: 2.76
• TPSA: 168.89 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.89
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,3-dihydroxyprop-1-en-2-yl)-4-methyl-N-[(2S)-1-oxo-1-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]-3-phenylpropan-2-yl]pentanamide?

The IUPAC name of (2R)-2-(3,3-dihydroxyprop-1-en-2-yl)-4-methyl-N-[(2S)-1-oxo-1-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]-3-phenylpropan-2-yl]pentanamide (CID 59955196) is (2R)-2-(3,3-dihydroxyprop-1-en-2-yl)-4-methyl-N-[(2S)-1-oxo-1-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]-3-phenylpropan-2-yl]pentanamide.

What is the SMILES notation for (2R)-2-(3,3-dihydroxyprop-1-en-2-yl)-4-methyl-N-[(2S)-1-oxo-1-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]-3-phenylpropan-2-yl]pentanamide?

The canonical SMILES for (2R)-2-(3,3-dihydroxyprop-1-en-2-yl)-4-methyl-N-[(2S)-1-oxo-1-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]-3-phenylpropan-2-yl]pentanamide is C=C(C(O)O)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCCCNC(=O)CCCCC1SCC2NC(=O)NC21.

What is the InChIKey of (2R)-2-(3,3-dihydroxyprop-1-en-2-yl)-4-methyl-N-[(2S)-1-oxo-1-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]-3-phenylpropan-2-yl]pentanamide?

The InChIKey is CUOUPZDIBFAVBB-NRYWGZDKSA-N. The full InChI is InChI=1S/C34H53N5O6S/c1-22(2)19-25(23(3)33(43)44)31(41)37-26(20-24-13-7-6-8-14-24)32(42)36-18-12-5-4-11-17-35-29(40)16-10-9-15-28-30-27(21-46-28)38-34(45)39-30/h6-8,13-14,22,25-28,30,33,43-44H,3-5,9-12,15-21H2,1-2H3,(H,35,40)(H,36,42)(H,37,41)(H2,38,39,45)/t25-,26+,27?,28?,30?/m1/s1.

What are the key properties of (2R)-2-(3,3-dihydroxyprop-1-en-2-yl)-4-methyl-N-[(2S)-1-oxo-1-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]-3-phenylpropan-2-yl]pentanamide?

(2R)-2-(3,3-dihydroxyprop-1-en-2-yl)-4-methyl-N-[(2S)-1-oxo-1-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]-3-phenylpropan-2-yl]pentanamide has a molecular weight of 659.89 g/mol, XLogP of 2.76, 21 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(3,3-dihydroxyprop-1-en-2-yl)-4-methyl-N-[(2S)-1-oxo-1-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]-3-phenylpropan-2-yl]pentanamide is sourced from PubChem (CID 59955196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).