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]amino]-4-oxobutyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C57H80FN9O7 — CID 118323201

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]amino]-4-oxobutyl]-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]amino]-4-oxobutyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 118323201) has the molecular formula C57H80FN9O7 and a molecular weight of 1022.32 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]amino]-4-oxobutyl]-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]amino]-4-oxobutyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 118323201
• Molecular Formula: C57H80FN9O7
• Molecular Weight: 1022.32 g/mol
• Exact Mass: 1021.62
• 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]amino]-4-oxobutyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CNC(C)C(=O)NC(C(=O)N1Cc2ccccc2CC1C(=O)N(CCCC(=O)N[C@H]1C[C@@H](C(=O)N[C@@H]2CCCc3ccccc32)N(C(=O)C(NC(=O)C(C)NC)C(C)(C)C)C1)[C@H](C)c1ccccc1F)C(C)(C)C
• InChI: InChI=1S/C57H80FN9O7/c1-34(59-10)50(69)63-48(56(4,5)6)54(73)66-32-39-22-13-12-21-38(39)30-46(66)53(72)65(36(3)41-24-16-17-26-43(41)58)29-19-28-47(68)61-40-31-45(52(71)62-44-27-18-23-37-20-14-15-25-42(37)44)67(33-40)55(74)49(57(7,8)9)64-51(70)35(2)60-11/h12-17,20-22,24-26,34-36,40,44-46,48-49,59-60H,18-19,23,27-33H2,1-11H3,(H,61,68)(H,62,71)(H,63,69)(H,64,70)/t34?,35?,36-,40+,44-,45+,46?,48?,49?/m1/s1
• InChIKey: WXMJSBVKFBYMQY-KNJSIJJESA-N
• XLogP: 5.01
• TPSA: 201.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1022.32
LogP ≤ 5	5.01
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]amino]-4-oxobutyl]-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]amino]-4-oxobutyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 118323201) 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]amino]-4-oxobutyl]-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]amino]-4-oxobutyl]-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]amino]-4-oxobutyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CNC(C)C(=O)NC(C(=O)N1Cc2ccccc2CC1C(=O)N(CCCC(=O)N[C@H]1C[C@@H](C(=O)N[C@@H]2CCCc3ccccc32)N(C(=O)C(NC(=O)C(C)NC)C(C)(C)C)C1)[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]amino]-4-oxobutyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is WXMJSBVKFBYMQY-KNJSIJJESA-N. The full InChI is InChI=1S/C57H80FN9O7/c1-34(59-10)50(69)63-48(56(4,5)6)54(73)66-32-39-22-13-12-21-38(39)30-46(66)53(72)65(36(3)41-24-16-17-26-43(41)58)29-19-28-47(68)61-40-31-45(52(71)62-44-27-18-23-37-20-14-15-25-42(37)44)67(33-40)55(74)49(57(7,8)9)64-51(70)35(2)60-11/h12-17,20-22,24-26,34-36,40,44-46,48-49,59-60H,18-19,23,27-33H2,1-11H3,(H,61,68)(H,62,71)(H,63,69)(H,64,70)/t34?,35?,36-,40+,44-,45+,46?,48?,49?/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]amino]-4-oxobutyl]-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]amino]-4-oxobutyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 1022.32 g/mol, XLogP of 5.01, 18 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]amino]-4-oxobutyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 118323201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).