2-[4-[2-[[1-[1-[4-[4-[4-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-methylphenyl)butanoylamino]hexan-2-yl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C67H92F2N12O14S — CID 170126704

About 2-[4-[2-[[1-[1-[4-[4-[4-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-methylphenyl)butanoylamino]hexan-2-yl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[[1-[1-[4-[4-[4-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-methylphenyl)butanoylamino]hexan-2-yl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 170126704) has the molecular formula C67H92F2N12O14S and a molecular weight of 1359.61 g/mol. Its IUPAC name is 2-[4-[2-[[1-[1-[4-[4-[4-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-methylphenyl)butanoylamino]hexan-2-yl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[[1-[1-[4-[4-[4-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-methylphenyl)butanoylamino]hexan-2-yl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 170126704
• Molecular Formula: C67H92F2N12O14S
• Molecular Weight: 1359.61 g/mol
• Exact Mass: 1358.65
• IUPAC Name: 2-[4-[2-[[1-[1-[4-[4-[4-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-methylphenyl)butanoylamino]hexan-2-yl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: C#C[C@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCCCCN3CCN(C(=O)CCCN4C(=O)CC(SCC(CCCCNC(=O)CCCc5ccc(C)cc5)NC(=O)CN5CCN(COC=O)CCN(COC=O)CCN(CC(=O)O)CC5)C4=O)CC3)cc12
• InChI: InChI=1S/C67H92F2N12O14S/c1-3-53-40-67(68,69)45-81(53)63(88)41-72-65(91)55-20-22-70-57-19-18-54(38-56(55)57)95-37-7-6-23-74-33-35-79(36-34-74)61(86)13-9-24-80-62(87)39-58(66(80)92)96-44-52(11-4-5-21-71-59(84)12-8-10-51-16-14-50(2)15-17-51)73-60(85)42-75-25-26-76(43-64(89)90)28-30-78(47-94-49-83)32-31-77(29-27-75)46-93-48-82/h1,14-20,22,38,48-49,52-53,58H,4-13,21,23-37,39-47H2,2H3,(H,71,84)(H,72,91)(H,73,85)(H,89,90)/t52?,53-,58?/m0/s1
• InChIKey: NENYGSKXAFATIJ-JOUSEHHDSA-N
• XLogP: 2.45
• TPSA: 293.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 36
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1359.61
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[1-[1-[4-[4-[4-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-methylphenyl)butanoylamino]hexan-2-yl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[[1-[1-[4-[4-[4-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-methylphenyl)butanoylamino]hexan-2-yl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 170126704) is 2-[4-[2-[[1-[1-[4-[4-[4-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-methylphenyl)butanoylamino]hexan-2-yl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[2-[[1-[1-[4-[4-[4-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-methylphenyl)butanoylamino]hexan-2-yl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-[[1-[1-[4-[4-[4-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-methylphenyl)butanoylamino]hexan-2-yl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is C#C[C@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCCCCN3CCN(C(=O)CCCN4C(=O)CC(SCC(CCCCNC(=O)CCCc5ccc(C)cc5)NC(=O)CN5CCN(COC=O)CCN(COC=O)CCN(CC(=O)O)CC5)C4=O)CC3)cc12.

What is the InChIKey of 2-[4-[2-[[1-[1-[4-[4-[4-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-methylphenyl)butanoylamino]hexan-2-yl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is NENYGSKXAFATIJ-JOUSEHHDSA-N. The full InChI is InChI=1S/C67H92F2N12O14S/c1-3-53-40-67(68,69)45-81(53)63(88)41-72-65(91)55-20-22-70-57-19-18-54(38-56(55)57)95-37-7-6-23-74-33-35-79(36-34-74)61(86)13-9-24-80-62(87)39-58(66(80)92)96-44-52(11-4-5-21-71-59(84)12-8-10-51-16-14-50(2)15-17-51)73-60(85)42-75-25-26-76(43-64(89)90)28-30-78(47-94-49-83)32-31-77(29-27-75)46-93-48-82/h1,14-20,22,38,48-49,52-53,58H,4-13,21,23-37,39-47H2,2H3,(H,71,84)(H,72,91)(H,73,85)(H,89,90)/t52?,53-,58?/m0/s1.

What are the key properties of 2-[4-[2-[[1-[1-[4-[4-[4-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-methylphenyl)butanoylamino]hexan-2-yl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-[2-[[1-[1-[4-[4-[4-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-methylphenyl)butanoylamino]hexan-2-yl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1359.61 g/mol, XLogP of 2.45, 36 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[1-[1-[4-[4-[4-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-methylphenyl)butanoylamino]hexan-2-yl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 170126704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).