2-[4-[2-[[(2S)-1-[[(2S)-1-[4-[4-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-4-methoxy-1,4-dioxobutan-2-yl]amino]-6-[4-(4-iodophenyl)butanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C63H85F2IN12O15 — CID 170126437

About 2-[4-[2-[[(2S)-1-[[(2S)-1-[4-[4-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-4-methoxy-1,4-dioxobutan-2-yl]amino]-6-[4-(4-iodophenyl)butanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[[(2S)-1-[[(2S)-1-[4-[4-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-4-methoxy-1,4-dioxobutan-2-yl]amino]-6-[4-(4-iodophenyl)butanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 170126437) has the molecular formula C63H85F2IN12O15 and a molecular weight of 1415.34 g/mol. Its IUPAC name is 2-[4-[2-[[(2S)-1-[[(2S)-1-[4-[4-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-4-methoxy-1,4-dioxobutan-2-yl]amino]-6-[4-(4-iodophenyl)butanoylamino]-1-oxohexan-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-[[(2S)-1-[4-[4-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-4-methoxy-1,4-dioxobutan-2-yl]amino]-6-[4-(4-iodophenyl)butanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 170126437
• Molecular Formula: C63H85F2IN12O15
• Molecular Weight: 1415.34 g/mol
• Exact Mass: 1414.53
• IUPAC Name: 2-[4-[2-[[(2S)-1-[[(2S)-1-[4-[4-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-4-methoxy-1,4-dioxobutan-2-yl]amino]-6-[4-(4-iodophenyl)butanoylamino]-1-oxohexan-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)[C@H](CC(=O)OC)NC(=O)[C@H](CCCCNC(=O)CCCc4ccc(I)cc4)NC(=O)CN4CCN(COC=O)CCN(COC=O)CCN(CC(=O)O)CC4)CC3)cc12
• InChI: InChI=1S/C63H85F2IN12O15/c1-3-48-37-63(64,65)41-78(48)57(83)38-69-60(87)50-18-20-67-52-17-16-49(35-51(50)52)93-34-7-6-21-72-30-32-77(33-31-72)62(89)54(36-59(86)90-2)71-61(88)53(10-4-5-19-68-55(81)11-8-9-46-12-14-47(66)15-13-46)70-56(82)39-73-22-23-74(40-58(84)85)25-27-76(43-92-45-80)29-28-75(26-24-73)42-91-44-79/h1,12-18,20,35,44-45,48,53-54H,4-11,19,21-34,36-43H2,2H3,(H,68,81)(H,69,87)(H,70,82)(H,71,88)(H,84,85)/t48-,53-,54-/m0/s1
• InChIKey: AFWANGDAEYAHBD-UFMOBGQDSA-N
• XLogP: 1.15
• TPSA: 311.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 34
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1415.34
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(2S)-1-[[(2S)-1-[4-[4-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-4-methoxy-1,4-dioxobutan-2-yl]amino]-6-[4-(4-iodophenyl)butanoylamino]-1-oxohexan-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-[[(2S)-1-[4-[4-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-4-methoxy-1,4-dioxobutan-2-yl]amino]-6-[4-(4-iodophenyl)butanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 170126437) is 2-[4-[2-[[(2S)-1-[[(2S)-1-[4-[4-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-4-methoxy-1,4-dioxobutan-2-yl]amino]-6-[4-(4-iodophenyl)butanoylamino]-1-oxohexan-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-[[(2S)-1-[4-[4-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-4-methoxy-1,4-dioxobutan-2-yl]amino]-6-[4-(4-iodophenyl)butanoylamino]-1-oxohexan-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-[[(2S)-1-[4-[4-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-4-methoxy-1,4-dioxobutan-2-yl]amino]-6-[4-(4-iodophenyl)butanoylamino]-1-oxohexan-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)[C@H](CC(=O)OC)NC(=O)[C@H](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-[[(2S)-1-[[(2S)-1-[4-[4-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-4-methoxy-1,4-dioxobutan-2-yl]amino]-6-[4-(4-iodophenyl)butanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is AFWANGDAEYAHBD-UFMOBGQDSA-N. The full InChI is InChI=1S/C63H85F2IN12O15/c1-3-48-37-63(64,65)41-78(48)57(83)38-69-60(87)50-18-20-67-52-17-16-49(35-51(50)52)93-34-7-6-21-72-30-32-77(33-31-72)62(89)54(36-59(86)90-2)71-61(88)53(10-4-5-19-68-55(81)11-8-9-46-12-14-47(66)15-13-46)70-56(82)39-73-22-23-74(40-58(84)85)25-27-76(43-92-45-80)29-28-75(26-24-73)42-91-44-79/h1,12-18,20,35,44-45,48,53-54H,4-11,19,21-34,36-43H2,2H3,(H,68,81)(H,69,87)(H,70,82)(H,71,88)(H,84,85)/t48-,53-,54-/m0/s1.

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

2-[4-[2-[[(2S)-1-[[(2S)-1-[4-[4-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-4-methoxy-1,4-dioxobutan-2-yl]amino]-6-[4-(4-iodophenyl)butanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1415.34 g/mol, XLogP of 1.15, 34 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[(2S)-1-[[(2S)-1-[4-[4-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutyl]piperazin-1-yl]-4-methoxy-1,4-dioxobutan-2-yl]amino]-6-[4-(4-iodophenyl)butanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 170126437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).