2-[4-[2-[[1-[2-[4-[4-[3-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-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

C61H83F2IN12O12 — CID 170126825

About 2-[4-[2-[[1-[2-[4-[4-[3-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-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-[2-[4-[4-[3-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-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 170126825) has the molecular formula C61H83F2IN12O12 and a molecular weight of 1341.31 g/mol. Its IUPAC name is 2-[4-[2-[[1-[2-[4-[4-[3-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-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 Name: 2-[4-[2-[[1-[2-[4-[4-[3-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-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: 170126825
• Molecular Formula: C61H83F2IN12O12
• Molecular Weight: 1341.31 g/mol
• Exact Mass: 1340.53
• IUPAC Name: 2-[4-[2-[[1-[2-[4-[4-[3-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-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
• SMILES: C#C[C@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCCCC3CCN(C(=O)CCC=NNC(CCCCNC(=O)CCCc4ccc(I)cc4)NC(=O)CN4CCN(COC=O)CCN(COC=O)CCN(CC(=O)O)CC4)CC3)cc12
• InChI: InChI=1S/C61H83F2IN12O12/c1-2-49-37-61(62,63)41-76(49)58(82)38-67-60(85)51-19-24-65-53-18-17-50(36-52(51)53)88-35-7-9-47-20-25-75(26-21-47)57(81)12-6-23-68-70-54(10-3-4-22-66-55(79)11-5-8-46-13-15-48(64)16-14-46)69-56(80)39-71-27-28-72(40-59(83)84)30-32-74(43-87-45-78)34-33-73(31-29-71)42-86-44-77/h1,13-19,23-24,36,44-45,47,49,54,70H,3-12,20-22,25-35,37-43H2,(H,66,79)(H,67,85)(H,69,80)(H,83,84)/t49-,54?/m0/s1
• InChIKey: QMJOIDWCLWHMND-GORDMYRASA-N
• XLogP: 3.51
• TPSA: 277.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 33
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1341.31
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[1-[2-[4-[4-[3-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-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-[2-[4-[4-[3-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-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 170126825) is 2-[4-[2-[[1-[2-[4-[4-[3-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-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-[2-[4-[4-[3-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-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-[2-[4-[4-[3-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-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(OCCCC3CCN(C(=O)CCC=NNC(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-[2-[4-[4-[3-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-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 QMJOIDWCLWHMND-GORDMYRASA-N. The full InChI is InChI=1S/C61H83F2IN12O12/c1-2-49-37-61(62,63)41-76(49)58(82)38-67-60(85)51-19-24-65-53-18-17-50(36-52(51)53)88-35-7-9-47-20-25-75(26-21-47)57(81)12-6-23-68-70-54(10-3-4-22-66-55(79)11-5-8-46-13-15-48(64)16-14-46)69-56(80)39-71-27-28-72(40-59(83)84)30-32-74(43-87-45-78)34-33-73(31-29-71)42-86-44-77/h1,13-19,23-24,36,44-45,47,49,54,70H,3-12,20-22,25-35,37-43H2,(H,66,79)(H,67,85)(H,69,80)(H,83,84)/t49-,54?/m0/s1.

What are the key properties of 2-[4-[2-[[1-[2-[4-[4-[3-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-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-[2-[4-[4-[3-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-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 1341.31 g/mol, XLogP of 3.51, 33 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[1-[2-[4-[4-[3-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperidin-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 170126825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).