6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3S)-4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)piperazin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carbonyl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid

C104H98F3N19O14S2 — CID 175636921

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3S)-4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)piperazin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carbonyl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3S)-4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)piperazin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carbonyl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid (PubChem CID 175636921) has the molecular formula C104H98F3N19O14S2 and a molecular weight of 1959.17 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3S)-4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)piperazin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carbonyl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3S)-4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)piperazin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carbonyl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid
• PubChem CID: 175636921
• Molecular Formula: C104H98F3N19O14S2
• Molecular Weight: 1959.17 g/mol
• Exact Mass: 1957.69
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3S)-4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)piperazin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carbonyl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid
• SMILES: Cc1c(OCCC2CCN(CC(=O)Nc3ccc4c(C5CCC(=O)NC5=O)nn(C)c4c3)C2)cccc1-c1ccc(N2Cc3c(C(=O)Nc4nc5ccccc5s4)cccc3C(OC(=O)c3nc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)ccc3-c3cccc(OCCCN4CCN(CC(=O)Nc5cccc6c(C7CCC(=O)NC7=O)nn(C)c56)[C@H](C(F)(F)F)C4)c3C)C2)nc1C(=O)O
• InChI: InChI=1S/C104H98F3N19O14S2/c1-57-62(16-12-26-80(57)139-48-41-59-39-43-123(50-59)55-89(129)108-61-29-30-69-78(49-61)120(3)118-91(69)71-33-37-87(127)114-98(71)133)65-31-36-86(112-93(65)100(135)136)126-52-74-64(18-10-20-68(74)97(132)117-103-111-76-23-6-8-28-83(76)142-103)81(53-126)140-101(137)94-66(32-35-85(113-94)125-44-40-60-15-9-19-67(73(60)51-125)96(131)116-102-110-75-22-5-7-27-82(75)141-102)63-17-13-25-79(58(63)2)138-47-14-42-122-45-46-124(84(54-122)104(105,106)107)56-90(130)109-77-24-11-21-70-92(119-121(4)95(70)77)72-34-38-88(128)115-99(72)134/h5-13,15-32,35-36,49,59,71-72,81,84H,14,33-34,37-48,50-56H2,1-4H3,(H,108,129)(H,109,130)(H,135,136)(H,110,116,131)(H,111,117,132)(H,114,127,133)(H,115,128,134)/t59?,71?,72?,81?,84-/m0/s1
• InChIKey: MBOIAMNYTRYETD-UGJDMUCTSA-N
• XLogP: 14.83
• TPSA: 394.20 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 28
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1959.17
LogP ≤ 5	14.83
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3S)-4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)piperazin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carbonyl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3S)-4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)piperazin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carbonyl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid (CID 175636921) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3S)-4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)piperazin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carbonyl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3S)-4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)piperazin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carbonyl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3S)-4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)piperazin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carbonyl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid is Cc1c(OCCC2CCN(CC(=O)Nc3ccc4c(C5CCC(=O)NC5=O)nn(C)c4c3)C2)cccc1-c1ccc(N2Cc3c(C(=O)Nc4nc5ccccc5s4)cccc3C(OC(=O)c3nc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)ccc3-c3cccc(OCCCN4CCN(CC(=O)Nc5cccc6c(C7CCC(=O)NC7=O)nn(C)c56)[C@H](C(F)(F)F)C4)c3C)C2)nc1C(=O)O.

What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3S)-4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)piperazin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carbonyl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid?

The InChIKey is MBOIAMNYTRYETD-UGJDMUCTSA-N. The full InChI is InChI=1S/C104H98F3N19O14S2/c1-57-62(16-12-26-80(57)139-48-41-59-39-43-123(50-59)55-89(129)108-61-29-30-69-78(49-61)120(3)118-91(69)71-33-37-87(127)114-98(71)133)65-31-36-86(112-93(65)100(135)136)126-52-74-64(18-10-20-68(74)97(132)117-103-111-76-23-6-8-28-83(76)142-103)81(53-126)140-101(137)94-66(32-35-85(113-94)125-44-40-60-15-9-19-67(73(60)51-125)96(131)116-102-110-75-22-5-7-27-82(75)141-102)63-17-13-25-79(58(63)2)138-47-14-42-122-45-46-124(84(54-122)104(105,106)107)56-90(130)109-77-24-11-21-70-92(119-121(4)95(70)77)72-34-38-88(128)115-99(72)134/h5-13,15-32,35-36,49,59,71-72,81,84H,14,33-34,37-48,50-56H2,1-4H3,(H,108,129)(H,109,130)(H,135,136)(H,110,116,131)(H,111,117,132)(H,114,127,133)(H,115,128,134)/t59?,71?,72?,81?,84-/m0/s1.

What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3S)-4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)piperazin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carbonyl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid?

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3S)-4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)piperazin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carbonyl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid has a molecular weight of 1959.17 g/mol, XLogP of 14.83, 28 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3S)-4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)piperazin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carbonyl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 175636921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).