2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethylamino]-5-[2-[2-[2-[2-[3-[[(2S)-1-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-5-[4-[4-[[2-(4,4-difluoro-2-methylpyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-1,5-dioxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid

C75H103F4N15O22 — CID 167224509

About 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethylamino]-5-[2-[2-[2-[2-[3-[[(2S)-1-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-5-[4-[4-[[2-(4,4-difluoro-2-methylpyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-1,5-dioxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid

2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethylamino]-5-[2-[2-[2-[2-[3-[[(2S)-1-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-5-[4-[4-[[2-(4,4-difluoro-2-methylpyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-1,5-dioxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid (PubChem CID 167224509) has the molecular formula C75H103F4N15O22 and a molecular weight of 1642.72 g/mol. Its IUPAC name is 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethylamino]-5-[2-[2-[2-[2-[3-[[(2S)-1-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-5-[4-[4-[[2-(4,4-difluoro-2-methylpyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-1,5-dioxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethylamino]-5-[2-[2-[2-[2-[3-[[(2S)-1-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-5-[4-[4-[[2-(4,4-difluoro-2-methylpyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-1,5-dioxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
• PubChem CID: 167224509
• Molecular Formula: C75H103F4N15O22
• Molecular Weight: 1642.72 g/mol
• Exact Mass: 1641.73
• IUPAC Name: 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethylamino]-5-[2-[2-[2-[2-[3-[[(2S)-1-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-5-[4-[4-[[2-(4,4-difluoro-2-methylpyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-1,5-dioxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
• SMILES: CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCCCCNC(=O)CC[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(NCCN(CCN(CCNCC(=O)O)CC(=O)O)CC(=O)O)C(=O)O)C(=O)NCCCCOc3ccc4nccc(C(=O)NCC(=O)N5CC(F)(F)C[C@H]5C#N)c4c3)cc12
• InChI: InChI=1S/C75H103F4N15O22/c1-50-40-74(76,77)48-93(50)65(98)43-88-70(106)54-14-19-82-58-8-6-52(38-56(54)58)115-28-4-2-17-85-62(95)12-10-60(72(108)87-18-3-5-29-116-53-7-9-59-57(39-53)55(15-20-83-59)71(107)89-44-66(99)94-49-75(78,79)41-51(94)42-80)90-64(97)16-30-111-32-34-113-36-37-114-35-33-112-31-23-86-63(96)13-11-61(73(109)110)84-22-25-92(47-69(104)105)27-26-91(46-68(102)103)24-21-81-45-67(100)101/h6-9,14-15,19-20,38-39,50-51,60-61,81,84H,2-5,10-13,16-18,21-37,40-41,43-49H2,1H3,(H,85,95)(H,86,96)(H,87,108)(H,88,106)(H,89,107)(H,90,97)(H,100,101)(H,102,103)(H,104,105)(H,109,110)/t50?,51-,60-,61?/m0/s1
• InChIKey: NYRVIHYEGHKEBN-GLXBXHSPSA-N
• XLogP: 0.62
• TPSA: 499.91 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 25
• Rotatable Bonds: 58
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1642.72
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	12
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 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethylamino]-5-[2-[2-[2-[2-[3-[[(2S)-1-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-5-[4-[4-[[2-(4,4-difluoro-2-methylpyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-1,5-dioxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

The IUPAC name of 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethylamino]-5-[2-[2-[2-[2-[3-[[(2S)-1-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-5-[4-[4-[[2-(4,4-difluoro-2-methylpyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-1,5-dioxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid (CID 167224509) is 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethylamino]-5-[2-[2-[2-[2-[3-[[(2S)-1-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-5-[4-[4-[[2-(4,4-difluoro-2-methylpyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-1,5-dioxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid.

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

The canonical SMILES for 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethylamino]-5-[2-[2-[2-[2-[3-[[(2S)-1-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-5-[4-[4-[[2-(4,4-difluoro-2-methylpyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-1,5-dioxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid is CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCCCCNC(=O)CC[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(NCCN(CCN(CCNCC(=O)O)CC(=O)O)CC(=O)O)C(=O)O)C(=O)NCCCCOc3ccc4nccc(C(=O)NCC(=O)N5CC(F)(F)C[C@H]5C#N)c4c3)cc12.

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

The InChIKey is NYRVIHYEGHKEBN-GLXBXHSPSA-N. The full InChI is InChI=1S/C75H103F4N15O22/c1-50-40-74(76,77)48-93(50)65(98)43-88-70(106)54-14-19-82-58-8-6-52(38-56(54)58)115-28-4-2-17-85-62(95)12-10-60(72(108)87-18-3-5-29-116-53-7-9-59-57(39-53)55(15-20-83-59)71(107)89-44-66(99)94-49-75(78,79)41-51(94)42-80)90-64(97)16-30-111-32-34-113-36-37-114-35-33-112-31-23-86-63(96)13-11-61(73(109)110)84-22-25-92(47-69(104)105)27-26-91(46-68(102)103)24-21-81-45-67(100)101/h6-9,14-15,19-20,38-39,50-51,60-61,81,84H,2-5,10-13,16-18,21-37,40-41,43-49H2,1H3,(H,85,95)(H,86,96)(H,87,108)(H,88,106)(H,89,107)(H,90,97)(H,100,101)(H,102,103)(H,104,105)(H,109,110)/t50?,51-,60-,61?/m0/s1.

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

2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethylamino]-5-[2-[2-[2-[2-[3-[[(2S)-1-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-5-[4-[4-[[2-(4,4-difluoro-2-methylpyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-1,5-dioxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid has a molecular weight of 1642.72 g/mol, XLogP of 0.62, 58 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethylamino]-5-[2-[2-[2-[2-[3-[[(2S)-1-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-5-[4-[4-[[2-(4,4-difluoro-2-methylpyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-1,5-dioxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 167224509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).