2-[4-[2-[[1-[(2Z)-2-[4-[4-[4-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-4-oxobutylidene]hydrazinyl]-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C61H84F2IN13O12 — CID 174102427

IUPAC2-[4-[2-[[1-[(2Z)-2-[4-[4-[4-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-4-oxobutylidene]hydrazinyl]-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESC#C[C@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCCCCN3CCN(C(=O)CC/C=N\NC(CCCCNC(=O)CCCc4ccc(I)cc4)NC(=O)CN4CCN(COC=O)CCN(COC=O)CCN(CC(=O)O)CC4)CC3)cc12
InChIInChI=1S/C61H84F2IN13O12/c1-2-49-38-61(62,63)42-77(49)58(83)39-67-60(86)51-19-22-65-53-18-17-50(37-52(51)53)89-36-6-5-23-71-32-34-76(35-33-71)57(82)12-8-21-68-70-54(10-3-4-20-66-55(80)11-7-9-47-13-15-48(64)16-14-47)69-56(81)40-72-24-25-73(41-59(84)85)27-29-75(44-88-46-79)31-30-74(28-26-72)43-87-45-78/h1,13-19,21-22,37,45-46,49,54,70H,3-12,20,23-36,38-44H2,(H,66,80)(H,67,86)(H,69,81)(H,84,85)/b68-21-/t49-,54?/m0/s1
InChIKeyOIMOMCRUXNJXGJ-KZHRACGDSA-N
MW1356.32 g/mol
LogP2.42
Rot. Bonds34

About 2-[4-[2-[[1-[(2Z)-2-[4-[4-[4-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-4-oxobutylidene]hydrazinyl]-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[[1-[(2Z)-2-[4-[4-[4-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-4-oxobutylidene]hydrazinyl]-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 174102427) has the molecular formula C61H84F2IN13O12 and a molecular weight of 1356.32 g/mol. Its IUPAC name is 2-[4-[2-[[1-[(2Z)-2-[4-[4-[4-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-4-oxobutylidene]hydrazinyl]-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[[1-[(2Z)-2-[4-[4-[4-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-4-oxobutylidene]hydrazinyl]-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID174102427
Molecular FormulaC61H84F2IN13O12
Molecular Weight1356.32 g/mol
Exact Mass1355.54
IUPAC Name2-[4-[2-[[1-[(2Z)-2-[4-[4-[4-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-4-oxobutylidene]hydrazinyl]-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESC#C[C@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCCCCN3CCN(C(=O)CC/C=N\NC(CCCCNC(=O)CCCc4ccc(I)cc4)NC(=O)CN4CCN(COC=O)CCN(COC=O)CCN(CC(=O)O)CC4)CC3)cc12
InChIInChI=1S/C61H84F2IN13O12/c1-2-49-38-61(62,63)42-77(49)58(83)39-67-60(86)51-19-22-65-53-18-17-50(37-52(51)53)89-36-6-5-23-71-32-34-76(35-33-71)57(82)12-8-21-68-70-54(10-3-4-20-66-55(80)11-7-9-47-13-15-48(64)16-14-47)69-56(81)40-72-24-25-73(41-59(84)85)27-29-75(44-88-46-79)31-30-74(28-26-72)43-87-45-78/h1,13-19,21-22,37,45-46,49,54,70H,3-12,20,23-36,38-44H2,(H,66,80)(H,67,86)(H,69,81)(H,84,85)/b68-21-/t49-,54?/m0/s1
InChIKeyOIMOMCRUXNJXGJ-KZHRACGDSA-N
XLogP2.42
TPSA280.53 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds34
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001356.32
LogP ≤ 52.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-[4-[2-[[1-[(2Z)-2-[4-[4-[4-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-4-oxobutylidene]hydrazinyl]-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[1-[(2Z)-2-[4-[4-[4-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-4-oxobutylidene]hydrazinyl]-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-[[1-[(2Z)-2-[4-[4-[4-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-4-oxobutylidene]hydrazinyl]-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 174102427) is 2-[4-[2-[[1-[(2Z)-2-[4-[4-[4-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-4-oxobutylidene]hydrazinyl]-5-[4-(4-iodophenyl)butanoylamino]pentyl]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-[(2Z)-2-[4-[4-[4-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-4-oxobutylidene]hydrazinyl]-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[[1-[(2Z)-2-[4-[4-[4-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-4-oxobutylidene]hydrazinyl]-5-[4-(4-iodophenyl)butanoylamino]pentyl]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)CC/C=N\NC(CCCCNC(=O)CCCc4ccc(I)cc4)NC(=O)CN4CCN(COC=O)CCN(COC=O)CCN(CC(=O)O)CC4)CC3)cc12.
What is the InChIKey of 2-[4-[2-[[1-[(2Z)-2-[4-[4-[4-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-4-oxobutylidene]hydrazinyl]-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is OIMOMCRUXNJXGJ-KZHRACGDSA-N. The full InChI is InChI=1S/C61H84F2IN13O12/c1-2-49-38-61(62,63)42-77(49)58(83)39-67-60(86)51-19-22-65-53-18-17-50(37-52(51)53)89-36-6-5-23-71-32-34-76(35-33-71)57(82)12-8-21-68-70-54(10-3-4-20-66-55(80)11-7-9-47-13-15-48(64)16-14-47)69-56(81)40-72-24-25-73(41-59(84)85)27-29-75(44-88-46-79)31-30-74(28-26-72)43-87-45-78/h1,13-19,21-22,37,45-46,49,54,70H,3-12,20,23-36,38-44H2,(H,66,80)(H,67,86)(H,69,81)(H,84,85)/b68-21-/t49-,54?/m0/s1.
What are the key properties of 2-[4-[2-[[1-[(2Z)-2-[4-[4-[4-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-4-oxobutylidene]hydrazinyl]-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4-[2-[[1-[(2Z)-2-[4-[4-[4-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-4-oxobutylidene]hydrazinyl]-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1356.32 g/mol, XLogP of 2.42, 34 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[1-[(2Z)-2-[4-[4-[4-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-4-oxobutylidene]hydrazinyl]-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 174102427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).