(2R)-2-[[(3R)-3-[3-[4-carboxy-4-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethylamino]butanoyl]imidazolidin-1-yl]-5-[[(2S)-5-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-5-oxopentan-2-yl]amino]-5-oxopentanoyl]amino]-5-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-5-oxopentanoic acid

C77H100F4N18O21 — CID 167224467

About (2R)-2-[[(3R)-3-[3-[4-carboxy-4-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethylamino]butanoyl]imidazolidin-1-yl]-5-[[(2S)-5-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-5-oxopentan-2-yl]amino]-5-oxopentanoyl]amino]-5-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-5-oxopentanoic acid

(2R)-2-[[(3R)-3-[3-[4-carboxy-4-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethylamino]butanoyl]imidazolidin-1-yl]-5-[[(2S)-5-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-5-oxopentan-2-yl]amino]-5-oxopentanoyl]amino]-5-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-5-oxopentanoic acid (PubChem CID 167224467) has the molecular formula C77H100F4N18O21 and a molecular weight of 1689.74 g/mol. Its IUPAC name is (2R)-2-[[(3R)-3-[3-[4-carboxy-4-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethylamino]butanoyl]imidazolidin-1-yl]-5-[[(2S)-5-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-5-oxopentan-2-yl]amino]-5-oxopentanoyl]amino]-5-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(3R)-3-[3-[4-carboxy-4-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethylamino]butanoyl]imidazolidin-1-yl]-5-[[(2S)-5-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-5-oxopentan-2-yl]amino]-5-oxopentanoyl]amino]-5-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-5-oxopentanoic acid
• PubChem CID: 167224467
• Molecular Formula: C77H100F4N18O21
• Molecular Weight: 1689.74 g/mol
• Exact Mass: 1688.72
• IUPAC Name: (2R)-2-[[(3R)-3-[3-[4-carboxy-4-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethylamino]butanoyl]imidazolidin-1-yl]-5-[[(2S)-5-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-5-oxopentan-2-yl]amino]-5-oxopentanoyl]amino]-5-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-5-oxopentanoic acid
• SMILES: C[C@@H](CCC(=O)NCCCCOc1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)c2c1)NC(=O)C[C@H](CC(=O)N[C@H](CCC(=O)NCCCCOc1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@@H]3C#N)c2c1)C(=O)O)N1CCN(C(=O)CCC(NCCN(CCN(CCNCC(=O)O)CC(=O)O)CC(=O)O)C(=O)O)C1
• InChI: InChI=1S/C77H100F4N18O21/c1-48(6-13-62(100)88-18-2-4-30-119-52-7-9-58-56(34-52)54(16-20-85-58)72(113)90-40-67(105)98-45-76(78,79)36-50(98)38-82)92-64(102)32-49(96-28-29-97(47-96)66(104)15-12-60(74(115)116)87-23-25-95(44-71(111)112)27-26-94(43-70(109)110)24-22-84-42-69(107)108)33-65(103)93-61(75(117)118)11-14-63(101)89-19-3-5-31-120-53-8-10-59-57(35-53)55(17-21-86-59)73(114)91-41-68(106)99-46-77(80,81)37-51(99)39-83/h7-10,16-17,20-21,34-35,48-51,60-61,84,87H,2-6,11-15,18-19,22-33,36-37,40-47H2,1H3,(H,88,100)(H,89,101)(H,90,113)(H,91,114)(H,92,102)(H,93,103)(H,107,108)(H,109,110)(H,111,112)(H,115,116)(H,117,118)/t48-,49+,50-,51+,60?,61+/m0/s1
• InChIKey: WBBDCRHSHSIGIQ-SOJMQCFZSA-N
• XLogP: 0.17
• TPSA: 547.63 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 25
• Rotatable Bonds: 52
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1689.74
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(3R)-3-[3-[4-carboxy-4-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethylamino]butanoyl]imidazolidin-1-yl]-5-[[(2S)-5-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-5-oxopentan-2-yl]amino]-5-oxopentanoyl]amino]-5-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-5-oxopentanoic acid?

The IUPAC name of (2R)-2-[[(3R)-3-[3-[4-carboxy-4-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethylamino]butanoyl]imidazolidin-1-yl]-5-[[(2S)-5-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-5-oxopentan-2-yl]amino]-5-oxopentanoyl]amino]-5-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-5-oxopentanoic acid (CID 167224467) is (2R)-2-[[(3R)-3-[3-[4-carboxy-4-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethylamino]butanoyl]imidazolidin-1-yl]-5-[[(2S)-5-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-5-oxopentan-2-yl]amino]-5-oxopentanoyl]amino]-5-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-5-oxopentanoic acid.

What is the SMILES notation for (2R)-2-[[(3R)-3-[3-[4-carboxy-4-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethylamino]butanoyl]imidazolidin-1-yl]-5-[[(2S)-5-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-5-oxopentan-2-yl]amino]-5-oxopentanoyl]amino]-5-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-5-oxopentanoic acid?

The canonical SMILES for (2R)-2-[[(3R)-3-[3-[4-carboxy-4-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethylamino]butanoyl]imidazolidin-1-yl]-5-[[(2S)-5-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-5-oxopentan-2-yl]amino]-5-oxopentanoyl]amino]-5-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-5-oxopentanoic acid is C[C@@H](CCC(=O)NCCCCOc1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)c2c1)NC(=O)C[C@H](CC(=O)N[C@H](CCC(=O)NCCCCOc1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@@H]3C#N)c2c1)C(=O)O)N1CCN(C(=O)CCC(NCCN(CCN(CCNCC(=O)O)CC(=O)O)CC(=O)O)C(=O)O)C1.

What is the InChIKey of (2R)-2-[[(3R)-3-[3-[4-carboxy-4-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethylamino]butanoyl]imidazolidin-1-yl]-5-[[(2S)-5-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-5-oxopentan-2-yl]amino]-5-oxopentanoyl]amino]-5-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-5-oxopentanoic acid?

The InChIKey is WBBDCRHSHSIGIQ-SOJMQCFZSA-N. The full InChI is InChI=1S/C77H100F4N18O21/c1-48(6-13-62(100)88-18-2-4-30-119-52-7-9-58-56(34-52)54(16-20-85-58)72(113)90-40-67(105)98-45-76(78,79)36-50(98)38-82)92-64(102)32-49(96-28-29-97(47-96)66(104)15-12-60(74(115)116)87-23-25-95(44-71(111)112)27-26-94(43-70(109)110)24-22-84-42-69(107)108)33-65(103)93-61(75(117)118)11-14-63(101)89-19-3-5-31-120-53-8-10-59-57(35-53)55(17-21-86-59)73(114)91-41-68(106)99-46-77(80,81)37-51(99)39-83/h7-10,16-17,20-21,34-35,48-51,60-61,84,87H,2-6,11-15,18-19,22-33,36-37,40-47H2,1H3,(H,88,100)(H,89,101)(H,90,113)(H,91,114)(H,92,102)(H,93,103)(H,107,108)(H,109,110)(H,111,112)(H,115,116)(H,117,118)/t48-,49+,50-,51+,60?,61+/m0/s1.

What are the key properties of (2R)-2-[[(3R)-3-[3-[4-carboxy-4-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethylamino]butanoyl]imidazolidin-1-yl]-5-[[(2S)-5-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-5-oxopentan-2-yl]amino]-5-oxopentanoyl]amino]-5-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-5-oxopentanoic acid?

(2R)-2-[[(3R)-3-[3-[4-carboxy-4-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethylamino]butanoyl]imidazolidin-1-yl]-5-[[(2S)-5-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-5-oxopentan-2-yl]amino]-5-oxopentanoyl]amino]-5-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-5-oxopentanoic acid has a molecular weight of 1689.74 g/mol, XLogP of 0.17, 52 rotatable bonds, 13 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(3R)-3-[3-[4-carboxy-4-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethylamino]butanoyl]imidazolidin-1-yl]-5-[[(2S)-5-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-5-oxopentan-2-yl]amino]-5-oxopentanoyl]amino]-5-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-5-oxopentanoic acid is sourced from PubChem (CID 167224467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).