(2R)-2-[(2S)-1-(hydroxyamino)oxy-3-prop-2-ynylsulfanylpropan-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

C37H58N6O6S2 — CID 59955191

About (2R)-2-[(2S)-1-(hydroxyamino)oxy-3-prop-2-ynylsulfanylpropan-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-[(2S)-1-(hydroxyamino)oxy-3-prop-2-ynylsulfanylpropan-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 59955191) has the molecular formula C37H58N6O6S2 and a molecular weight of 747.04 g/mol. Its IUPAC name is (2R)-2-[(2S)-1-(hydroxyamino)oxy-3-prop-2-ynylsulfanylpropan-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-[(2S)-1-(hydroxyamino)oxy-3-prop-2-ynylsulfanylpropan-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: 59955191
• Molecular Formula: C37H58N6O6S2
• Molecular Weight: 747.04 g/mol
• Exact Mass: 746.39
• IUPAC Name: (2R)-2-[(2S)-1-(hydroxyamino)oxy-3-prop-2-ynylsulfanylpropan-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#CCSCC(CONO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCCCNC(=O)CCCCC1SCC2NC(=O)NC21
• InChI: InChI=1S/C37H58N6O6S2/c1-4-20-50-24-28(23-49-43-48)29(21-26(2)3)35(45)40-30(22-27-14-8-7-9-15-27)36(46)39-19-13-6-5-12-18-38-33(44)17-11-10-16-32-34-31(25-51-32)41-37(47)42-34/h1,7-9,14-15,26,28-32,34,43,48H,5-6,10-13,16-25H2,2-3H3,(H,38,44)(H,39,46)(H,40,45)(H2,41,42,47)/t28?,29-,30+,31?,32?,34?/m1/s1
• InChIKey: OVDPTHJWBXVTBB-KQUQCMNLSA-N
• XLogP: 3.79
• TPSA: 169.92 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.04
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S)-1-(hydroxyamino)oxy-3-prop-2-ynylsulfanylpropan-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-[(2S)-1-(hydroxyamino)oxy-3-prop-2-ynylsulfanylpropan-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 59955191) is (2R)-2-[(2S)-1-(hydroxyamino)oxy-3-prop-2-ynylsulfanylpropan-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-[(2S)-1-(hydroxyamino)oxy-3-prop-2-ynylsulfanylpropan-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-[(2S)-1-(hydroxyamino)oxy-3-prop-2-ynylsulfanylpropan-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#CCSCC(CONO)[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-[(2S)-1-(hydroxyamino)oxy-3-prop-2-ynylsulfanylpropan-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 OVDPTHJWBXVTBB-KQUQCMNLSA-N. The full InChI is InChI=1S/C37H58N6O6S2/c1-4-20-50-24-28(23-49-43-48)29(21-26(2)3)35(45)40-30(22-27-14-8-7-9-15-27)36(46)39-19-13-6-5-12-18-38-33(44)17-11-10-16-32-34-31(25-51-32)41-37(47)42-34/h1,7-9,14-15,26,28-32,34,43,48H,5-6,10-13,16-25H2,2-3H3,(H,38,44)(H,39,46)(H,40,45)(H2,41,42,47)/t28?,29-,30+,31?,32?,34?/m1/s1.

What are the key properties of (2R)-2-[(2S)-1-(hydroxyamino)oxy-3-prop-2-ynylsulfanylpropan-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-[(2S)-1-(hydroxyamino)oxy-3-prop-2-ynylsulfanylpropan-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 747.04 g/mol, XLogP of 3.79, 26 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2S)-1-(hydroxyamino)oxy-3-prop-2-ynylsulfanylpropan-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 59955191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).