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

C64H85F2IN12O14S — CID 170126598

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

2-[4-[2-[[(2S)-1-[1-[2-[4-[4-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-2-oxoethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-iodophenyl)butanoylamino]hexan-2-yl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 170126598) has the molecular formula C64H85F2IN12O14S and a molecular weight of 1443.42 g/mol. Its IUPAC name is 2-[4-[2-[[(2S)-1-[1-[2-[4-[4-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-2-oxoethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-iodophenyl)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-[[(2S)-1-[1-[2-[4-[4-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-2-oxoethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-iodophenyl)butanoylamino]hexan-2-yl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 170126598
• Molecular Formula: C64H85F2IN12O14S
• Molecular Weight: 1443.42 g/mol
• Exact Mass: 1442.50
• IUPAC Name: 2-[4-[2-[[(2S)-1-[1-[2-[4-[4-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-2-oxoethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-iodophenyl)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)CN4C(=O)CC(SC[C@H](CCCCNC(=O)CCCc5ccc(I)cc5)NC(=O)CN5CCN(COC=O)CCN(COC=O)CCN(CC(=O)O)CC5)C4=O)CC3)cc12
• InChI: InChI=1S/C64H85F2IN12O14S/c1-2-50-36-64(65,66)42-79(50)59(85)37-70-62(89)52-17-19-68-54-16-15-51(34-53(52)54)93-33-6-5-20-72-29-31-77(32-30-72)60(86)39-78-58(84)35-55(63(78)90)94-41-49(9-3-4-18-69-56(82)10-7-8-47-11-13-48(67)14-12-47)71-57(83)38-73-21-22-74(40-61(87)88)24-26-76(44-92-46-81)28-27-75(25-23-73)43-91-45-80/h1,11-17,19,34,45-46,49-50,55H,3-10,18,20-33,35-44H2,(H,69,82)(H,70,89)(H,71,83)(H,87,88)/t49-,50-,55?/m0/s1
• InChIKey: WOSDITKKBJYLDW-GATIZOHUSA-N
• XLogP: 1.96
• TPSA: 293.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 34
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1443.42
LogP ≤ 5	1.96
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': 'iodine', '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-[[(2S)-1-[1-[2-[4-[4-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-2-oxoethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-iodophenyl)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-[[(2S)-1-[1-[2-[4-[4-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-2-oxoethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-iodophenyl)butanoylamino]hexan-2-yl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 170126598) is 2-[4-[2-[[(2S)-1-[1-[2-[4-[4-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-2-oxoethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-iodophenyl)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-[[(2S)-1-[1-[2-[4-[4-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-2-oxoethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-iodophenyl)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-[[(2S)-1-[1-[2-[4-[4-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-2-oxoethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-iodophenyl)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)CN4C(=O)CC(SC[C@H](CCCCNC(=O)CCCc5ccc(I)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-[[(2S)-1-[1-[2-[4-[4-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-2-oxoethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-iodophenyl)butanoylamino]hexan-2-yl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is WOSDITKKBJYLDW-GATIZOHUSA-N. The full InChI is InChI=1S/C64H85F2IN12O14S/c1-2-50-36-64(65,66)42-79(50)59(85)37-70-62(89)52-17-19-68-54-16-15-51(34-53(52)54)93-33-6-5-20-72-29-31-77(32-30-72)60(86)39-78-58(84)35-55(63(78)90)94-41-49(9-3-4-18-69-56(82)10-7-8-47-11-13-48(67)14-12-47)71-57(83)38-73-21-22-74(40-61(87)88)24-26-76(44-92-46-81)28-27-75(25-23-73)43-91-45-80/h1,11-17,19,34,45-46,49-50,55H,3-10,18,20-33,35-44H2,(H,69,82)(H,70,89)(H,71,83)(H,87,88)/t49-,50-,55?/m0/s1.

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

2-[4-[2-[[(2S)-1-[1-[2-[4-[4-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-2-oxoethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-iodophenyl)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 1443.42 g/mol, XLogP of 1.96, 34 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[(2S)-1-[1-[2-[4-[4-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-2-oxoethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-iodophenyl)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 170126598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).