N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(3S,4S)-5-amino-6-[amino-[3-[2,2-dimethyl-3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propoxy]-2,2-dimethylpropyl]amino]-3,4-dimethoxy-3,4,7,8-tetrahydro-2H-azocin-1-yl]-5-oxopentanamide

C64H99N13O12S — CID 147103048

About N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(3S,4S)-5-amino-6-[amino-[3-[2,2-dimethyl-3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propoxy]-2,2-dimethylpropyl]amino]-3,4-dimethoxy-3,4,7,8-tetrahydro-2H-azocin-1-yl]-5-oxopentanamide

N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(3S,4S)-5-amino-6-[amino-[3-[2,2-dimethyl-3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propoxy]-2,2-dimethylpropyl]amino]-3,4-dimethoxy-3,4,7,8-tetrahydro-2H-azocin-1-yl]-5-oxopentanamide (PubChem CID 147103048) has the molecular formula C64H99N13O12S and a molecular weight of 1274.64 g/mol. Its IUPAC name is N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(3S,4S)-5-amino-6-[amino-[3-[2,2-dimethyl-3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propoxy]-2,2-dimethylpropyl]amino]-3,4-dimethoxy-3,4,7,8-tetrahydro-2H-azocin-1-yl]-5-oxopentanamide.

Molecular Properties

• Compound Name: N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(3S,4S)-5-amino-6-[amino-[3-[2,2-dimethyl-3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propoxy]-2,2-dimethylpropyl]amino]-3,4-dimethoxy-3,4,7,8-tetrahydro-2H-azocin-1-yl]-5-oxopentanamide
• PubChem CID: 147103048
• Molecular Formula: C64H99N13O12S
• Molecular Weight: 1274.64 g/mol
• Exact Mass: 1273.73
• IUPAC Name: N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(3S,4S)-5-amino-6-[amino-[3-[2,2-dimethyl-3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propoxy]-2,2-dimethylpropyl]amino]-3,4-dimethoxy-3,4,7,8-tetrahydro-2H-azocin-1-yl]-5-oxopentanamide
• SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCC(C)(C)COCC(C)(C)CN(N)C4=C(N)[C@H](OC)[C@@H](OC)CN(C(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@@H]65)CC4)c3)ncc2C)c1
• InChI: InChI=1S/C64H99N13O12S/c1-9-53(78)70-45-17-12-18-46(35-45)71-60-44(2)37-69-61(75-60)72-47-19-13-20-48(36-47)89-43-64(5,6)42-88-41-63(3,4)40-77(66)50-25-28-76(38-51(83-7)59(84-8)57(50)65)56(81)24-14-23-55(80)68-27-16-30-86-32-34-87-33-31-85-29-15-26-67-54(79)22-11-10-21-52-58-49(39-90-52)73-62(82)74-58/h9,12-13,17-20,35-37,49,51-52,58-59H,1,10-11,14-16,21-34,38-43,65-66H2,2-8H3,(H,67,79)(H,68,80)(H,70,78)(H2,73,74,82)(H2,69,71,72,75)/t49-,51-,52-,58-,59+/m0/s1
• InChIKey: BLAJJLVYADQONN-DQJHDZLWSA-N
• XLogP: 6.41
• TPSA: 318.47 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 41
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1274.64
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(3S,4S)-5-amino-6-[amino-[3-[2,2-dimethyl-3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propoxy]-2,2-dimethylpropyl]amino]-3,4-dimethoxy-3,4,7,8-tetrahydro-2H-azocin-1-yl]-5-oxopentanamide?

The IUPAC name of N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(3S,4S)-5-amino-6-[amino-[3-[2,2-dimethyl-3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propoxy]-2,2-dimethylpropyl]amino]-3,4-dimethoxy-3,4,7,8-tetrahydro-2H-azocin-1-yl]-5-oxopentanamide (CID 147103048) is N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(3S,4S)-5-amino-6-[amino-[3-[2,2-dimethyl-3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propoxy]-2,2-dimethylpropyl]amino]-3,4-dimethoxy-3,4,7,8-tetrahydro-2H-azocin-1-yl]-5-oxopentanamide.

What is the SMILES notation for N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(3S,4S)-5-amino-6-[amino-[3-[2,2-dimethyl-3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propoxy]-2,2-dimethylpropyl]amino]-3,4-dimethoxy-3,4,7,8-tetrahydro-2H-azocin-1-yl]-5-oxopentanamide?

The canonical SMILES for N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(3S,4S)-5-amino-6-[amino-[3-[2,2-dimethyl-3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propoxy]-2,2-dimethylpropyl]amino]-3,4-dimethoxy-3,4,7,8-tetrahydro-2H-azocin-1-yl]-5-oxopentanamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCC(C)(C)COCC(C)(C)CN(N)C4=C(N)[C@H](OC)[C@@H](OC)CN(C(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@@H]65)CC4)c3)ncc2C)c1.

What is the InChIKey of N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(3S,4S)-5-amino-6-[amino-[3-[2,2-dimethyl-3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propoxy]-2,2-dimethylpropyl]amino]-3,4-dimethoxy-3,4,7,8-tetrahydro-2H-azocin-1-yl]-5-oxopentanamide?

The InChIKey is BLAJJLVYADQONN-DQJHDZLWSA-N. The full InChI is InChI=1S/C64H99N13O12S/c1-9-53(78)70-45-17-12-18-46(35-45)71-60-44(2)37-69-61(75-60)72-47-19-13-20-48(36-47)89-43-64(5,6)42-88-41-63(3,4)40-77(66)50-25-28-76(38-51(83-7)59(84-8)57(50)65)56(81)24-14-23-55(80)68-27-16-30-86-32-34-87-33-31-85-29-15-26-67-54(79)22-11-10-21-52-58-49(39-90-52)73-62(82)74-58/h9,12-13,17-20,35-37,49,51-52,58-59H,1,10-11,14-16,21-34,38-43,65-66H2,2-8H3,(H,67,79)(H,68,80)(H,70,78)(H2,73,74,82)(H2,69,71,72,75)/t49-,51-,52-,58-,59+/m0/s1.

What are the key properties of N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(3S,4S)-5-amino-6-[amino-[3-[2,2-dimethyl-3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propoxy]-2,2-dimethylpropyl]amino]-3,4-dimethoxy-3,4,7,8-tetrahydro-2H-azocin-1-yl]-5-oxopentanamide?

N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(3S,4S)-5-amino-6-[amino-[3-[2,2-dimethyl-3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propoxy]-2,2-dimethylpropyl]amino]-3,4-dimethoxy-3,4,7,8-tetrahydro-2H-azocin-1-yl]-5-oxopentanamide has a molecular weight of 1274.64 g/mol, XLogP of 6.41, 41 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(3S,4S)-5-amino-6-[amino-[3-[2,2-dimethyl-3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propoxy]-2,2-dimethylpropyl]amino]-3,4-dimethoxy-3,4,7,8-tetrahydro-2H-azocin-1-yl]-5-oxopentanamide is sourced from PubChem (CID 147103048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).