2-[4-(carboxymethyl)-7-[4-[2-[2-[2-[2-[3-[[(2S)-1-[(3R)-3-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]-methylamino]pyrrolidin-1-yl]-5-[(3R)-3-[[2-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]-methylamino]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-formyloxy-4-oxobutyl]-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C91H126F4N20O24 — CID 176835641

About 2-[4-(carboxymethyl)-7-[4-[2-[2-[2-[2-[3-[[(2S)-1-[(3R)-3-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]-methylamino]pyrrolidin-1-yl]-5-[(3R)-3-[[2-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]-methylamino]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-formyloxy-4-oxobutyl]-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-(carboxymethyl)-7-[4-[2-[2-[2-[2-[3-[[(2S)-1-[(3R)-3-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]-methylamino]pyrrolidin-1-yl]-5-[(3R)-3-[[2-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]-methylamino]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-formyloxy-4-oxobutyl]-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 176835641) has the molecular formula C91H126F4N20O24 and a molecular weight of 1960.12 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-7-[4-[2-[2-[2-[2-[3-[[(2S)-1-[(3R)-3-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]-methylamino]pyrrolidin-1-yl]-5-[(3R)-3-[[2-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]-methylamino]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-formyloxy-4-oxobutyl]-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(carboxymethyl)-7-[4-[2-[2-[2-[2-[3-[[(2S)-1-[(3R)-3-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]-methylamino]pyrrolidin-1-yl]-5-[(3R)-3-[[2-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]-methylamino]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-formyloxy-4-oxobutyl]-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 176835641
• Molecular Formula: C91H126F4N20O24
• Molecular Weight: 1960.12 g/mol
• Exact Mass: 1958.92
• IUPAC Name: 2-[4-(carboxymethyl)-7-[4-[2-[2-[2-[2-[3-[[(2S)-1-[(3R)-3-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]-methylamino]pyrrolidin-1-yl]-5-[(3R)-3-[[2-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]-methylamino]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-formyloxy-4-oxobutyl]-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CN(CC(=O)NCCCCOc1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@@H]3C#N)c2c1)[C@@H]1CCN(C(=O)CC[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(OC=O)N2CCN(COC=O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)N2CC[C@@H](N(C)CC(=O)NCCCCOc3ccc4nccc(C(=O)NCC(=O)N5CC(F)(F)C[C@H]5C#N)c4c3)C2)C1
• InChI: InChI=1S/C91H126F4N20O24/c1-106(55-79(120)100-20-3-5-35-137-68-7-9-74-72(45-68)70(15-22-98-74)87(129)103-51-82(123)114-59-90(92,93)47-66(114)49-96)64-17-25-112(53-64)81(122)13-11-76(89(131)113-26-18-65(54-113)107(2)56-80(121)101-21-4-6-36-138-69-8-10-75-73(46-69)71(16-23-99-75)88(130)104-52-83(124)115-60-91(94,95)48-67(115)50-97)105-78(119)19-37-132-39-41-134-43-44-135-42-40-133-38-24-102-77(118)12-14-84(139-63-117)111-33-31-109(58-86(127)128)28-27-108(57-85(125)126)29-30-110(32-34-111)61-136-62-116/h7-10,15-16,22-23,45-46,62-67,76,84H,3-6,11-14,17-21,24-44,47-48,51-61H2,1-2H3,(H,100,120)(H,101,121)(H,102,118)(H,103,129)(H,104,130)(H,105,119)(H,125,126)(H,127,128)/t64-,65-,66-,67+,76+,84?/m1/s1
• InChIKey: QVQBQGWDENTEJK-SHOFEYSRSA-N
• XLogP: -0.28
• TPSA: 531.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 57
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1960.12
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-7-[4-[2-[2-[2-[2-[3-[[(2S)-1-[(3R)-3-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]-methylamino]pyrrolidin-1-yl]-5-[(3R)-3-[[2-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]-methylamino]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-formyloxy-4-oxobutyl]-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-(carboxymethyl)-7-[4-[2-[2-[2-[2-[3-[[(2S)-1-[(3R)-3-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]-methylamino]pyrrolidin-1-yl]-5-[(3R)-3-[[2-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]-methylamino]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-formyloxy-4-oxobutyl]-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 176835641) is 2-[4-(carboxymethyl)-7-[4-[2-[2-[2-[2-[3-[[(2S)-1-[(3R)-3-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]-methylamino]pyrrolidin-1-yl]-5-[(3R)-3-[[2-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]-methylamino]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-formyloxy-4-oxobutyl]-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4-(carboxymethyl)-7-[4-[2-[2-[2-[2-[3-[[(2S)-1-[(3R)-3-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]-methylamino]pyrrolidin-1-yl]-5-[(3R)-3-[[2-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]-methylamino]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-formyloxy-4-oxobutyl]-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-(carboxymethyl)-7-[4-[2-[2-[2-[2-[3-[[(2S)-1-[(3R)-3-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]-methylamino]pyrrolidin-1-yl]-5-[(3R)-3-[[2-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]-methylamino]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-formyloxy-4-oxobutyl]-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CN(CC(=O)NCCCCOc1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@@H]3C#N)c2c1)[C@@H]1CCN(C(=O)CC[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(OC=O)N2CCN(COC=O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)N2CC[C@@H](N(C)CC(=O)NCCCCOc3ccc4nccc(C(=O)NCC(=O)N5CC(F)(F)C[C@H]5C#N)c4c3)C2)C1.

What is the InChIKey of 2-[4-(carboxymethyl)-7-[4-[2-[2-[2-[2-[3-[[(2S)-1-[(3R)-3-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]-methylamino]pyrrolidin-1-yl]-5-[(3R)-3-[[2-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]-methylamino]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-formyloxy-4-oxobutyl]-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is QVQBQGWDENTEJK-SHOFEYSRSA-N. The full InChI is InChI=1S/C91H126F4N20O24/c1-106(55-79(120)100-20-3-5-35-137-68-7-9-74-72(45-68)70(15-22-98-74)87(129)103-51-82(123)114-59-90(92,93)47-66(114)49-96)64-17-25-112(53-64)81(122)13-11-76(89(131)113-26-18-65(54-113)107(2)56-80(121)101-21-4-6-36-138-69-8-10-75-73(46-69)71(16-23-99-75)88(130)104-52-83(124)115-60-91(94,95)48-67(115)50-97)105-78(119)19-37-132-39-41-134-43-44-135-42-40-133-38-24-102-77(118)12-14-84(139-63-117)111-33-31-109(58-86(127)128)28-27-108(57-85(125)126)29-30-110(32-34-111)61-136-62-116/h7-10,15-16,22-23,45-46,62-67,76,84H,3-6,11-14,17-21,24-44,47-48,51-61H2,1-2H3,(H,100,120)(H,101,121)(H,102,118)(H,103,129)(H,104,130)(H,105,119)(H,125,126)(H,127,128)/t64-,65-,66-,67+,76+,84?/m1/s1.

What are the key properties of 2-[4-(carboxymethyl)-7-[4-[2-[2-[2-[2-[3-[[(2S)-1-[(3R)-3-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]-methylamino]pyrrolidin-1-yl]-5-[(3R)-3-[[2-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]-methylamino]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-formyloxy-4-oxobutyl]-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-(carboxymethyl)-7-[4-[2-[2-[2-[2-[3-[[(2S)-1-[(3R)-3-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]-methylamino]pyrrolidin-1-yl]-5-[(3R)-3-[[2-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]-methylamino]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-formyloxy-4-oxobutyl]-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1960.12 g/mol, XLogP of -0.28, 57 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(carboxymethyl)-7-[4-[2-[2-[2-[2-[3-[[(2S)-1-[(3R)-3-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]-methylamino]pyrrolidin-1-yl]-5-[(3R)-3-[[2-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]-methylamino]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-formyloxy-4-oxobutyl]-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 176835641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).