2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[[4-[[(3S,5S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C61H80FN9O7 — CID 118323275

About 2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[[4-[[(3S,5S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[[4-[[(3S,5S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 118323275) has the molecular formula C61H80FN9O7 and a molecular weight of 1070.36 g/mol. Its IUPAC name is 2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[[4-[[(3S,5S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[[4-[[(3S,5S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 118323275
• Molecular Formula: C61H80FN9O7
• Molecular Weight: 1070.36 g/mol
• Exact Mass: 1069.62
• IUPAC Name: 2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[[4-[[(3S,5S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CNC(C)C(=O)NC(C(=O)N1Cc2ccccc2CC1C(=O)N(Cc1ccc(C(=O)N[C@H]2C[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N(C(=O)C(NC(=O)C(C)NC)C(C)(C)C)C2)cc1)[C@H](C)c1ccccc1F)C(C)(C)C
• InChI: InChI=1S/C61H80FN9O7/c1-36(63-10)53(72)67-51(60(4,5)6)58(77)70-34-43-21-13-12-20-42(43)31-50(70)57(76)69(38(3)45-23-16-17-25-47(45)62)33-39-27-29-41(30-28-39)55(74)65-44-32-49(56(75)66-48-26-18-22-40-19-14-15-24-46(40)48)71(35-44)59(78)52(61(7,8)9)68-54(73)37(2)64-11/h12-17,19-21,23-25,27-30,36-38,44,48-52,63-64H,18,22,26,31-35H2,1-11H3,(H,65,74)(H,66,75)(H,67,72)(H,68,73)/t36?,37?,38-,44+,48-,49+,50?,51?,52?/m1/s1
• InChIKey: SUVGZSPIXFUCLS-CQAJYSQISA-N
• XLogP: 6.04
• TPSA: 201.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1070.36
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[[4-[[(3S,5S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of 2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[[4-[[(3S,5S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 118323275) is 2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[[4-[[(3S,5S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for 2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[[4-[[(3S,5S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for 2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[[4-[[(3S,5S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CNC(C)C(=O)NC(C(=O)N1Cc2ccccc2CC1C(=O)N(Cc1ccc(C(=O)N[C@H]2C[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N(C(=O)C(NC(=O)C(C)NC)C(C)(C)C)C2)cc1)[C@H](C)c1ccccc1F)C(C)(C)C.

What is the InChIKey of 2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[[4-[[(3S,5S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is SUVGZSPIXFUCLS-CQAJYSQISA-N. The full InChI is InChI=1S/C61H80FN9O7/c1-36(63-10)53(72)67-51(60(4,5)6)58(77)70-34-43-21-13-12-20-42(43)31-50(70)57(76)69(38(3)45-23-16-17-25-47(45)62)33-39-27-29-41(30-28-39)55(74)65-44-32-49(56(75)66-48-26-18-22-40-19-14-15-24-46(40)48)71(35-44)59(78)52(61(7,8)9)68-54(73)37(2)64-11/h12-17,19-21,23-25,27-30,36-38,44,48-52,63-64H,18,22,26,31-35H2,1-11H3,(H,65,74)(H,66,75)(H,67,72)(H,68,73)/t36?,37?,38-,44+,48-,49+,50?,51?,52?/m1/s1.

What are the key properties of 2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[[4-[[(3S,5S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[[4-[[(3S,5S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 1070.36 g/mol, XLogP of 6.04, 17 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[[4-[[(3S,5S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 118323275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).