4-N-[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-[1-(2-fluorophenyl)ethylcarbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-1-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]indole-1,4-dicarboxamide

C63H80FN11O8 — CID 123813580

About 4-N-[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-[1-(2-fluorophenyl)ethylcarbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-1-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]indole-1,4-dicarboxamide

4-N-[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-[1-(2-fluorophenyl)ethylcarbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-1-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]indole-1,4-dicarboxamide (PubChem CID 123813580) has the molecular formula C63H80FN11O8 and a molecular weight of 1138.40 g/mol. Its IUPAC name is 4-N-[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-[1-(2-fluorophenyl)ethylcarbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-1-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]indole-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 4-N-[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-[1-(2-fluorophenyl)ethylcarbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-1-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]indole-1,4-dicarboxamide
• PubChem CID: 123813580
• Molecular Formula: C63H80FN11O8
• Molecular Weight: 1138.40 g/mol
• Exact Mass: 1137.62
• IUPAC Name: 4-N-[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-[1-(2-fluorophenyl)ethylcarbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-1-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]indole-1,4-dicarboxamide
• SMILES: CNC(C)C(=O)NC(C(=O)N1Cc2cc(NC(=O)c3cccc4c3ccn4C(=O)NC3CC(C(=O)NC4CCCc5ccccc54)N(C(=O)C(NC(=O)C(C)NC)C(C)(C)C)C3)ccc2CC1C(=O)NC(C)c1ccccc1F)C(C)(C)C
• InChI: InChI=1S/C63H80FN11O8/c1-35(43-20-14-15-23-47(43)64)67-57(79)50-31-39-26-27-41(30-40(39)33-74(50)59(81)52(62(4,5)6)71-54(76)36(2)65-10)68-56(78)46-22-17-25-49-45(46)28-29-73(49)61(83)69-42-32-51(58(80)70-48-24-16-19-38-18-12-13-21-44(38)48)75(34-42)60(82)53(63(7,8)9)72-55(77)37(3)66-11/h12-15,17-18,20-23,25-30,35-37,42,48,50-53,65-66H,16,19,24,31-34H2,1-11H3,(H,67,79)(H,68,78)(H,69,83)(H,70,80)(H,71,76)(H,72,77)
• InChIKey: UPEVLUWKTPBURK-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 244.21 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1138.40
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-[1-(2-fluorophenyl)ethylcarbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-1-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]indole-1,4-dicarboxamide?

The IUPAC name of 4-N-[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-[1-(2-fluorophenyl)ethylcarbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-1-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]indole-1,4-dicarboxamide (CID 123813580) is 4-N-[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-[1-(2-fluorophenyl)ethylcarbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-1-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]indole-1,4-dicarboxamide.

What is the SMILES notation for 4-N-[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-[1-(2-fluorophenyl)ethylcarbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-1-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]indole-1,4-dicarboxamide?

The canonical SMILES for 4-N-[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-[1-(2-fluorophenyl)ethylcarbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-1-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]indole-1,4-dicarboxamide is CNC(C)C(=O)NC(C(=O)N1Cc2cc(NC(=O)c3cccc4c3ccn4C(=O)NC3CC(C(=O)NC4CCCc5ccccc54)N(C(=O)C(NC(=O)C(C)NC)C(C)(C)C)C3)ccc2CC1C(=O)NC(C)c1ccccc1F)C(C)(C)C.

What is the InChIKey of 4-N-[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-[1-(2-fluorophenyl)ethylcarbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-1-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]indole-1,4-dicarboxamide?

The InChIKey is UPEVLUWKTPBURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H80FN11O8/c1-35(43-20-14-15-23-47(43)64)67-57(79)50-31-39-26-27-41(30-40(39)33-74(50)59(81)52(62(4,5)6)71-54(76)36(2)65-10)68-56(78)46-22-17-25-49-45(46)28-29-73(49)61(83)69-42-32-51(58(80)70-48-24-16-19-38-18-12-13-21-44(38)48)75(34-42)60(82)53(63(7,8)9)72-55(77)37(3)66-11/h12-15,17-18,20-23,25-30,35-37,42,48,50-53,65-66H,16,19,24,31-34H2,1-11H3,(H,67,79)(H,68,78)(H,69,83)(H,70,80)(H,71,76)(H,72,77).

What are the key properties of 4-N-[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-[1-(2-fluorophenyl)ethylcarbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-1-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]indole-1,4-dicarboxamide?

4-N-[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-[1-(2-fluorophenyl)ethylcarbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-1-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]indole-1,4-dicarboxamide has a molecular weight of 1138.40 g/mol, XLogP of 6.16, 16 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-[1-(2-fluorophenyl)ethylcarbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-1-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]indole-1,4-dicarboxamide is sourced from PubChem (CID 123813580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).