2-[4-[2-[[1-[[6-[4-[3-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-6-oxohexyl]amino]-6-[1-[4-(4-methylphenyl)butanoylamino]ethylideneamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C66H93F2N13O13 — CID 170126342

About 2-[4-[2-[[1-[[6-[4-[3-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-6-oxohexyl]amino]-6-[1-[4-(4-methylphenyl)butanoylamino]ethylideneamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[[1-[[6-[4-[3-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-6-oxohexyl]amino]-6-[1-[4-(4-methylphenyl)butanoylamino]ethylideneamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 170126342) has the molecular formula C66H93F2N13O13 and a molecular weight of 1314.54 g/mol. Its IUPAC name is 2-[4-[2-[[1-[[6-[4-[3-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-6-oxohexyl]amino]-6-[1-[4-(4-methylphenyl)butanoylamino]ethylideneamino]-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-[[1-[[6-[4-[3-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-6-oxohexyl]amino]-6-[1-[4-(4-methylphenyl)butanoylamino]ethylideneamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 170126342
• Molecular Formula: C66H93F2N13O13
• Molecular Weight: 1314.54 g/mol
• Exact Mass: 1313.70
• IUPAC Name: 2-[4-[2-[[1-[[6-[4-[3-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-6-oxohexyl]amino]-6-[1-[4-(4-methylphenyl)butanoylamino]ethylideneamino]-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(OCCCN3CCN(C(=O)CCCCCNC(=O)C(CCCC/N=C(\C)NC(=O)CCCc4ccc(C)cc4)NC(=O)CN4CCN(COC=O)CCN(COC=O)CCN(CC(=O)O)CC4)CC3)cc12
• InChI: InChI=1S/C66H93F2N13O13/c1-4-53-41-66(67,68)45-81(53)62(87)42-72-64(90)55-22-25-70-57-21-20-54(40-56(55)57)94-39-11-26-75-35-37-80(38-36-75)61(86)15-6-5-8-24-71-65(91)58(13-7-9-23-69-51(3)73-59(84)14-10-12-52-18-16-50(2)17-19-52)74-60(85)43-76-27-28-77(44-63(88)89)30-32-79(47-93-49-83)34-33-78(31-29-76)46-92-48-82/h1,16-22,25,40,48-49,53,58H,5-15,23-24,26-39,41-47H2,2-3H3,(H,71,91)(H,72,90)(H,74,85)(H,88,89)(H,69,73,84)/t53-,58?/m0/s1
• InChIKey: LSIFMPQMAMXECA-ORRNWQPOSA-N
• XLogP: 2.51
• TPSA: 297.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 35
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1314.54
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[1-[[6-[4-[3-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-6-oxohexyl]amino]-6-[1-[4-(4-methylphenyl)butanoylamino]ethylideneamino]-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-[[1-[[6-[4-[3-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-6-oxohexyl]amino]-6-[1-[4-(4-methylphenyl)butanoylamino]ethylideneamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 170126342) is 2-[4-[2-[[1-[[6-[4-[3-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-6-oxohexyl]amino]-6-[1-[4-(4-methylphenyl)butanoylamino]ethylideneamino]-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-[[1-[[6-[4-[3-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-6-oxohexyl]amino]-6-[1-[4-(4-methylphenyl)butanoylamino]ethylideneamino]-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-[[1-[[6-[4-[3-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-6-oxohexyl]amino]-6-[1-[4-(4-methylphenyl)butanoylamino]ethylideneamino]-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(OCCCN3CCN(C(=O)CCCCCNC(=O)C(CCCC/N=C(\C)NC(=O)CCCc4ccc(C)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-[[6-[4-[3-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-6-oxohexyl]amino]-6-[1-[4-(4-methylphenyl)butanoylamino]ethylideneamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is LSIFMPQMAMXECA-ORRNWQPOSA-N. The full InChI is InChI=1S/C66H93F2N13O13/c1-4-53-41-66(67,68)45-81(53)62(87)42-72-64(90)55-22-25-70-57-21-20-54(40-56(55)57)94-39-11-26-75-35-37-80(38-36-75)61(86)15-6-5-8-24-71-65(91)58(13-7-9-23-69-51(3)73-59(84)14-10-12-52-18-16-50(2)17-19-52)74-60(85)43-76-27-28-77(44-63(88)89)30-32-79(47-93-49-83)34-33-78(31-29-76)46-92-48-82/h1,16-22,25,40,48-49,53,58H,5-15,23-24,26-39,41-47H2,2-3H3,(H,71,91)(H,72,90)(H,74,85)(H,88,89)(H,69,73,84)/t53-,58?/m0/s1.

What are the key properties of 2-[4-[2-[[1-[[6-[4-[3-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-6-oxohexyl]amino]-6-[1-[4-(4-methylphenyl)butanoylamino]ethylideneamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-[2-[[1-[[6-[4-[3-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-6-oxohexyl]amino]-6-[1-[4-(4-methylphenyl)butanoylamino]ethylideneamino]-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 1314.54 g/mol, XLogP of 2.51, 35 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[1-[[6-[4-[3-[4-[[2-[(2R)-2-ethynyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-6-oxohexyl]amino]-6-[1-[4-(4-methylphenyl)butanoylamino]ethylideneamino]-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 170126342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).