N-[3-[2-[2-[3-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-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-(2-oxobut-3-enyl)phenyl]piperazin-1-yl]-5-oxopentanamide

C55H74Cl2N10O11S — CID 140701343

About N-[3-[2-[2-[3-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-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-(2-oxobut-3-enyl)phenyl]piperazin-1-yl]-5-oxopentanamide

N-[3-[2-[2-[3-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-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-(2-oxobut-3-enyl)phenyl]piperazin-1-yl]-5-oxopentanamide (PubChem CID 140701343) has the molecular formula C55H74Cl2N10O11S and a molecular weight of 1154.23 g/mol. Its IUPAC name is N-[3-[2-[2-[3-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-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-(2-oxobut-3-enyl)phenyl]piperazin-1-yl]-5-oxopentanamide.

Molecular Properties

• Compound Name: N-[3-[2-[2-[3-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-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-(2-oxobut-3-enyl)phenyl]piperazin-1-yl]-5-oxopentanamide
• PubChem CID: 140701343
• Molecular Formula: C55H74Cl2N10O11S
• Molecular Weight: 1154.23 g/mol
• Exact Mass: 1152.46
• IUPAC Name: N-[3-[2-[2-[3-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-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-(2-oxobut-3-enyl)phenyl]piperazin-1-yl]-5-oxopentanamide
• SMILES: C=CC(=O)Cc1cc(N2CCN(C(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]3SC[C@@H]4CC(=O)N[C@@H]43)CC2)ccc1Nc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
• InChI: InChI=1S/C55H74Cl2N10O11S/c1-5-40(68)30-36-29-39(15-16-41(36)61-54-60-33-38-34-67(55(73)64(2)53(38)63-54)52-49(56)42(74-3)32-43(75-4)50(52)57)65-19-21-66(22-20-65)48(72)14-8-13-46(70)59-18-10-24-77-26-28-78-27-25-76-23-9-17-58-45(69)12-7-6-11-44-51-37(35-79-44)31-47(71)62-51/h5,15-16,29,32-33,37,44,51H,1,6-14,17-28,30-31,34-35H2,2-4H3,(H,58,69)(H,59,70)(H,62,71)(H,60,61,63)/t37-,44-,51-/m0/s1
• InChIKey: ULSFMCQRGKQAFU-QWQBLTPPSA-N
• XLogP: 6.48
• TPSA: 235.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 32
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1154.23
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-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-(2-oxobut-3-enyl)phenyl]piperazin-1-yl]-5-oxopentanamide?

The IUPAC name of N-[3-[2-[2-[3-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-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-(2-oxobut-3-enyl)phenyl]piperazin-1-yl]-5-oxopentanamide (CID 140701343) is N-[3-[2-[2-[3-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-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-(2-oxobut-3-enyl)phenyl]piperazin-1-yl]-5-oxopentanamide.

What is the SMILES notation for N-[3-[2-[2-[3-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-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-(2-oxobut-3-enyl)phenyl]piperazin-1-yl]-5-oxopentanamide?

The canonical SMILES for N-[3-[2-[2-[3-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-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-(2-oxobut-3-enyl)phenyl]piperazin-1-yl]-5-oxopentanamide is C=CC(=O)Cc1cc(N2CCN(C(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]3SC[C@@H]4CC(=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-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-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-(2-oxobut-3-enyl)phenyl]piperazin-1-yl]-5-oxopentanamide?

The InChIKey is ULSFMCQRGKQAFU-QWQBLTPPSA-N. The full InChI is InChI=1S/C55H74Cl2N10O11S/c1-5-40(68)30-36-29-39(15-16-41(36)61-54-60-33-38-34-67(55(73)64(2)53(38)63-54)52-49(56)42(74-3)32-43(75-4)50(52)57)65-19-21-66(22-20-65)48(72)14-8-13-46(70)59-18-10-24-77-26-28-78-27-25-76-23-9-17-58-45(69)12-7-6-11-44-51-37(35-79-44)31-47(71)62-51/h5,15-16,29,32-33,37,44,51H,1,6-14,17-28,30-31,34-35H2,2-4H3,(H,58,69)(H,59,70)(H,62,71)(H,60,61,63)/t37-,44-,51-/m0/s1.

What are the key properties of N-[3-[2-[2-[3-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-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-(2-oxobut-3-enyl)phenyl]piperazin-1-yl]-5-oxopentanamide?

N-[3-[2-[2-[3-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-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-(2-oxobut-3-enyl)phenyl]piperazin-1-yl]-5-oxopentanamide has a molecular weight of 1154.23 g/mol, XLogP of 6.48, 32 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[2-[3-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-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-(2-oxobut-3-enyl)phenyl]piperazin-1-yl]-5-oxopentanamide is sourced from PubChem (CID 140701343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).