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-[4-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-3-(prop-2-enoylamino)phenyl]piperazin-1-yl]-5-oxopentanamide

C53H72Cl2N12O11S — CID 90436834

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-[4-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-3-(prop-2-enoylamino)phenyl]piperazin-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-[4-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-3-(prop-2-enoylamino)phenyl]piperazin-1-yl]-5-oxopentanamide (PubChem CID 90436834) has the molecular formula C53H72Cl2N12O11S and a molecular weight of 1156.20 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-[4-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-3-(prop-2-enoylamino)phenyl]piperazin-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-[4-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-3-(prop-2-enoylamino)phenyl]piperazin-1-yl]-5-oxopentanamide
• PubChem CID: 90436834
• Molecular Formula: C53H72Cl2N12O11S
• Molecular Weight: 1156.20 g/mol
• Exact Mass: 1154.45
• 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-[4-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-3-(prop-2-enoylamino)phenyl]piperazin-1-yl]-5-oxopentanamide
• SMILES: C=CC(=O)Nc1cc(N2CCN(C(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)CC2)ccc1Nc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
• InChI: InChI=1S/C53H72Cl2N12O11S/c1-5-42(68)59-37-29-35(15-16-36(37)60-51-58-31-34-32-67(53(73)64(2)50(34)63-51)49-46(54)39(74-3)30-40(75-4)47(49)55)65-19-21-66(22-20-65)45(71)14-8-13-44(70)57-18-10-24-77-26-28-78-27-25-76-23-9-17-56-43(69)12-7-6-11-41-48-38(33-79-41)61-52(72)62-48/h5,15-16,29-31,38,41,48H,1,6-14,17-28,32-33H2,2-4H3,(H,56,69)(H,57,70)(H,59,68)(H,58,60,63)(H2,61,62,72)/t38-,41-,48-/m0/s1
• InChIKey: FHRDXWZILVYECR-UDBNWLBBSA-N
• XLogP: 5.85
• TPSA: 259.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 31
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1156.20
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-[4-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-3-(prop-2-enoylamino)phenyl]piperazin-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-[4-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-3-(prop-2-enoylamino)phenyl]piperazin-1-yl]-5-oxopentanamide (CID 90436834) 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-[4-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-3-(prop-2-enoylamino)phenyl]piperazin-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-[4-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-3-(prop-2-enoylamino)phenyl]piperazin-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-[4-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-3-(prop-2-enoylamino)phenyl]piperazin-1-yl]-5-oxopentanamide is C=CC(=O)Nc1cc(N2CCN(C(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)CC2)ccc1Nc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.

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-[4-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-3-(prop-2-enoylamino)phenyl]piperazin-1-yl]-5-oxopentanamide?

The InChIKey is FHRDXWZILVYECR-UDBNWLBBSA-N. The full InChI is InChI=1S/C53H72Cl2N12O11S/c1-5-42(68)59-37-29-35(15-16-36(37)60-51-58-31-34-32-67(53(73)64(2)50(34)63-51)49-46(54)39(74-3)30-40(75-4)47(49)55)65-19-21-66(22-20-65)45(71)14-8-13-44(70)57-18-10-24-77-26-28-78-27-25-76-23-9-17-56-43(69)12-7-6-11-41-48-38(33-79-41)61-52(72)62-48/h5,15-16,29-31,38,41,48H,1,6-14,17-28,32-33H2,2-4H3,(H,56,69)(H,57,70)(H,59,68)(H,58,60,63)(H2,61,62,72)/t38-,41-,48-/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-[4-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-3-(prop-2-enoylamino)phenyl]piperazin-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-[4-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-3-(prop-2-enoylamino)phenyl]piperazin-1-yl]-5-oxopentanamide has a molecular weight of 1156.20 g/mol, XLogP of 5.85, 31 rotatable bonds, 6 hydrogen bond donors, and 16 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-[4-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-3-(prop-2-enoylamino)phenyl]piperazin-1-yl]-5-oxopentanamide is sourced from PubChem (CID 90436834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).