benzyl N-[(2S)-1-[2-[5-[(3aR,4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]ethyl-methylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate

C33H52N6O7S — CID 143620562

About benzyl N-[(2S)-1-[2-[5-[(3aR,4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]ethyl-methylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate

benzyl N-[(2S)-1-[2-[5-[(3aR,4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]ethyl-methylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate (PubChem CID 143620562) has the molecular formula C33H52N6O7S and a molecular weight of 676.88 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[2-[5-[(3aR,4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]ethyl-methylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[2-[5-[(3aR,4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]ethyl-methylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
• PubChem CID: 143620562
• Molecular Formula: C33H52N6O7S
• Molecular Weight: 676.88 g/mol
• Exact Mass: 676.36
• IUPAC Name: benzyl N-[(2S)-1-[2-[5-[(3aR,4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]ethyl-methylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
• SMILES: CN(CCN(C)C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1)C(=O)CCCC[C@H]1SCC2NC(=O)N[C@H]21
• InChI: InChI=1S/C33H52N6O7S/c1-33(2,3)46-31(43)34-18-12-11-15-24(36-32(44)45-21-23-13-7-6-8-14-23)29(41)39(5)20-19-38(4)27(40)17-10-9-16-26-28-25(22-47-26)35-30(42)37-28/h6-8,13-14,24-26,28H,9-12,15-22H2,1-5H3,(H,34,43)(H,36,44)(H2,35,37,42)/t24-,25?,26+,28+/m0/s1
• InChIKey: SKQJKICNVNEAOK-YUMZAWBHSA-N
• XLogP: 3.62
• TPSA: 158.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.88
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[2-[5-[(3aR,4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]ethyl-methylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[2-[5-[(3aR,4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]ethyl-methylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate (CID 143620562) is benzyl N-[(2S)-1-[2-[5-[(3aR,4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]ethyl-methylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[2-[5-[(3aR,4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]ethyl-methylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[2-[5-[(3aR,4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]ethyl-methylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate is CN(CCN(C)C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1)C(=O)CCCC[C@H]1SCC2NC(=O)N[C@H]21.

What is the InChIKey of benzyl N-[(2S)-1-[2-[5-[(3aR,4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]ethyl-methylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate?

The InChIKey is SKQJKICNVNEAOK-YUMZAWBHSA-N. The full InChI is InChI=1S/C33H52N6O7S/c1-33(2,3)46-31(43)34-18-12-11-15-24(36-32(44)45-21-23-13-7-6-8-14-23)29(41)39(5)20-19-38(4)27(40)17-10-9-16-26-28-25(22-47-26)35-30(42)37-28/h6-8,13-14,24-26,28H,9-12,15-22H2,1-5H3,(H,34,43)(H,36,44)(H2,35,37,42)/t24-,25?,26+,28+/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[2-[5-[(3aR,4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]ethyl-methylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate?

benzyl N-[(2S)-1-[2-[5-[(3aR,4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]ethyl-methylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate has a molecular weight of 676.88 g/mol, XLogP of 3.62, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[2-[5-[(3aR,4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]ethyl-methylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 143620562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).