5-[3-[[2-[2-[[2-[4-[4-[[2-[2-(aziridin-2-yl)-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-2-oxoethyl]-[2-[2-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-2-oxoethyl]amino]pyrrolidin-1-yl]-2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethylamino]-5-oxopentanoic acid

C80H100F4N20O21 — CID 167224480

About 5-[3-[[2-[2-[[2-[4-[4-[[2-[2-(aziridin-2-yl)-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-2-oxoethyl]-[2-[2-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-2-oxoethyl]amino]pyrrolidin-1-yl]-2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethylamino]-5-oxopentanoic acid

5-[3-[[2-[2-[[2-[4-[4-[[2-[2-(aziridin-2-yl)-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-2-oxoethyl]-[2-[2-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-2-oxoethyl]amino]pyrrolidin-1-yl]-2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethylamino]-5-oxopentanoic acid (PubChem CID 167224480) has the molecular formula C80H100F4N20O21 and a molecular weight of 1753.79 g/mol. Its IUPAC name is 5-[3-[[2-[2-[[2-[4-[4-[[2-[2-(aziridin-2-yl)-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-2-oxoethyl]-[2-[2-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-2-oxoethyl]amino]pyrrolidin-1-yl]-2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[3-[[2-[2-[[2-[4-[4-[[2-[2-(aziridin-2-yl)-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-2-oxoethyl]-[2-[2-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-2-oxoethyl]amino]pyrrolidin-1-yl]-2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethylamino]-5-oxopentanoic acid
• PubChem CID: 167224480
• Molecular Formula: C80H100F4N20O21
• Molecular Weight: 1753.79 g/mol
• Exact Mass: 1752.73
• IUPAC Name: 5-[3-[[2-[2-[[2-[4-[4-[[2-[2-(aziridin-2-yl)-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-2-oxoethyl]-[2-[2-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-2-oxoethyl]amino]pyrrolidin-1-yl]-2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethylamino]-5-oxopentanoic acid
• SMILES: N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCCCCNc3c(NCCNC(=O)CN(CC(=O)NCCNc4c(NCCCCOc5ccc6nccc(C(=O)NCC(=O)N7CC(F)(F)CC7C7CN7)c6c5)c(=O)c4=O)C4CCN(C(=O)CCC(NCCN(CCN(CCNCC(=O)O)CC(=O)O)CC(=O)O)C(=O)O)C4)c(=O)c3=O)cc12
• InChI: InChI=1S/C80H100F4N20O21/c81-79(82)33-48(35-85)103(45-79)63(108)37-97-76(120)51-11-16-87-55-7-5-49(31-53(51)55)124-29-3-1-14-92-68-70(74(118)72(68)116)94-20-18-90-60(105)41-102(47-13-24-101(40-47)62(107)10-9-57(78(122)123)89-23-26-100(44-67(114)115)28-27-99(43-66(112)113)25-22-86-39-65(110)111)42-61(106)91-19-21-95-71-69(73(117)75(71)119)93-15-2-4-30-125-50-6-8-56-54(32-50)52(12-17-88-56)77(121)98-38-64(109)104-46-80(83,84)34-59(104)58-36-96-58/h5-8,11-12,16-17,31-32,47-48,57-59,86,89,92-96H,1-4,9-10,13-15,18-30,33-34,36-46H2,(H,90,105)(H,91,106)(H,97,120)(H,98,121)(H,110,111)(H,112,113)(H,114,115)(H,122,123)/t47?,48-,57?,58?,59?/m0/s1
• InChIKey: WNBANXDAMRINIC-TXACQLDISA-N
• XLogP: -2.13
• TPSA: 566.68 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 30
• Rotatable Bonds: 54
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1753.79
LogP ≤ 5	-2.13
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[2-[2-[[2-[4-[4-[[2-[2-(aziridin-2-yl)-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-2-oxoethyl]-[2-[2-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-2-oxoethyl]amino]pyrrolidin-1-yl]-2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethylamino]-5-oxopentanoic acid?

The IUPAC name of 5-[3-[[2-[2-[[2-[4-[4-[[2-[2-(aziridin-2-yl)-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-2-oxoethyl]-[2-[2-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-2-oxoethyl]amino]pyrrolidin-1-yl]-2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethylamino]-5-oxopentanoic acid (CID 167224480) is 5-[3-[[2-[2-[[2-[4-[4-[[2-[2-(aziridin-2-yl)-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-2-oxoethyl]-[2-[2-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-2-oxoethyl]amino]pyrrolidin-1-yl]-2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethylamino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[3-[[2-[2-[[2-[4-[4-[[2-[2-(aziridin-2-yl)-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-2-oxoethyl]-[2-[2-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-2-oxoethyl]amino]pyrrolidin-1-yl]-2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethylamino]-5-oxopentanoic acid?

The canonical SMILES for 5-[3-[[2-[2-[[2-[4-[4-[[2-[2-(aziridin-2-yl)-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-2-oxoethyl]-[2-[2-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-2-oxoethyl]amino]pyrrolidin-1-yl]-2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethylamino]-5-oxopentanoic acid is N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCCCCNc3c(NCCNC(=O)CN(CC(=O)NCCNc4c(NCCCCOc5ccc6nccc(C(=O)NCC(=O)N7CC(F)(F)CC7C7CN7)c6c5)c(=O)c4=O)C4CCN(C(=O)CCC(NCCN(CCN(CCNCC(=O)O)CC(=O)O)CC(=O)O)C(=O)O)C4)c(=O)c3=O)cc12.

What is the InChIKey of 5-[3-[[2-[2-[[2-[4-[4-[[2-[2-(aziridin-2-yl)-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-2-oxoethyl]-[2-[2-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-2-oxoethyl]amino]pyrrolidin-1-yl]-2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethylamino]-5-oxopentanoic acid?

The InChIKey is WNBANXDAMRINIC-TXACQLDISA-N. The full InChI is InChI=1S/C80H100F4N20O21/c81-79(82)33-48(35-85)103(45-79)63(108)37-97-76(120)51-11-16-87-55-7-5-49(31-53(51)55)124-29-3-1-14-92-68-70(74(118)72(68)116)94-20-18-90-60(105)41-102(47-13-24-101(40-47)62(107)10-9-57(78(122)123)89-23-26-100(44-67(114)115)28-27-99(43-66(112)113)25-22-86-39-65(110)111)42-61(106)91-19-21-95-71-69(73(117)75(71)119)93-15-2-4-30-125-50-6-8-56-54(32-50)52(12-17-88-56)77(121)98-38-64(109)104-46-80(83,84)34-59(104)58-36-96-58/h5-8,11-12,16-17,31-32,47-48,57-59,86,89,92-96H,1-4,9-10,13-15,18-30,33-34,36-46H2,(H,90,105)(H,91,106)(H,97,120)(H,98,121)(H,110,111)(H,112,113)(H,114,115)(H,122,123)/t47?,48-,57?,58?,59?/m0/s1.

What are the key properties of 5-[3-[[2-[2-[[2-[4-[4-[[2-[2-(aziridin-2-yl)-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-2-oxoethyl]-[2-[2-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-2-oxoethyl]amino]pyrrolidin-1-yl]-2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethylamino]-5-oxopentanoic acid?

5-[3-[[2-[2-[[2-[4-[4-[[2-[2-(aziridin-2-yl)-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-2-oxoethyl]-[2-[2-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-2-oxoethyl]amino]pyrrolidin-1-yl]-2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethylamino]-5-oxopentanoic acid has a molecular weight of 1753.79 g/mol, XLogP of -2.13, 54 rotatable bonds, 15 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[2-[2-[[2-[4-[4-[[2-[2-(aziridin-2-yl)-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-2-oxoethyl]-[2-[2-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-2-oxoethyl]amino]pyrrolidin-1-yl]-2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 167224480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).