N-[(3S)-2-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-N'-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-2,2,3,3,4,4-hexafluoropentanediamide

C60H78F6N10O8 — CID 131990926

About N-[(3S)-2-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-N'-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-2,2,3,3,4,4-hexafluoropentanediamide

N-[(3S)-2-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-N'-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-2,2,3,3,4,4-hexafluoropentanediamide (PubChem CID 131990926) has the molecular formula C60H78F6N10O8 and a molecular weight of 1181.33 g/mol. Its IUPAC name is N-[(3S)-2-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-N'-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-2,2,3,3,4,4-hexafluoropentanediamide.

Molecular Properties

• Compound Name: N-[(3S)-2-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-N'-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-2,2,3,3,4,4-hexafluoropentanediamide
• PubChem CID: 131990926
• Molecular Formula: C60H78F6N10O8
• Molecular Weight: 1181.33 g/mol
• Exact Mass: 1180.59
• IUPAC Name: N-[(3S)-2-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-N'-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-2,2,3,3,4,4-hexafluoropentanediamide
• SMILES: CN[C@@H](C)C(=O)NC(C(=O)N1Cc2cc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)NC3C[C@@H](C(=O)NC4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
• InChI: InChI=1S/C60H78F6N10O8/c1-32(67-9)48(77)73-46(56(3,4)5)52(81)75-30-37-27-38(26-25-36(37)28-44(75)50(79)71-42-23-15-19-34-17-11-13-21-40(34)42)69-54(83)58(61,62)60(65,66)59(63,64)55(84)70-39-29-45(51(80)72-43-24-16-20-35-18-12-14-22-41(35)43)76(31-39)53(82)47(57(6,7)8)74-49(78)33(2)68-10/h11-14,17-18,21-22,25-27,32-33,39,42-47,67-68H,15-16,19-20,23-24,28-31H2,1-10H3,(H,69,83)(H,70,84)(H,71,79)(H,72,80)(H,73,77)(H,74,78)/t32-,33-,39?,42+,43?,44-,45-,46?,47+/m0/s1
• InChIKey: QPEYDHPWFLBNLA-OGOJCSKTSA-N
• XLogP: 5.54
• TPSA: 239.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1181.33
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-N'-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-2,2,3,3,4,4-hexafluoropentanediamide?

The IUPAC name of N-[(3S)-2-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-N'-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-2,2,3,3,4,4-hexafluoropentanediamide (CID 131990926) is N-[(3S)-2-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-N'-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-2,2,3,3,4,4-hexafluoropentanediamide.

What is the SMILES notation for N-[(3S)-2-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-N'-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-2,2,3,3,4,4-hexafluoropentanediamide?

The canonical SMILES for N-[(3S)-2-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-N'-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-2,2,3,3,4,4-hexafluoropentanediamide is CN[C@@H](C)C(=O)NC(C(=O)N1Cc2cc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)NC3C[C@@H](C(=O)NC4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C.

What is the InChIKey of N-[(3S)-2-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-N'-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-2,2,3,3,4,4-hexafluoropentanediamide?

The InChIKey is QPEYDHPWFLBNLA-OGOJCSKTSA-N. The full InChI is InChI=1S/C60H78F6N10O8/c1-32(67-9)48(77)73-46(56(3,4)5)52(81)75-30-37-27-38(26-25-36(37)28-44(75)50(79)71-42-23-15-19-34-17-11-13-21-40(34)42)69-54(83)58(61,62)60(65,66)59(63,64)55(84)70-39-29-45(51(80)72-43-24-16-20-35-18-12-14-22-41(35)43)76(31-39)53(82)47(57(6,7)8)74-49(78)33(2)68-10/h11-14,17-18,21-22,25-27,32-33,39,42-47,67-68H,15-16,19-20,23-24,28-31H2,1-10H3,(H,69,83)(H,70,84)(H,71,79)(H,72,80)(H,73,77)(H,74,78)/t32-,33-,39?,42+,43?,44-,45-,46?,47+/m0/s1.

What are the key properties of N-[(3S)-2-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-N'-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-2,2,3,3,4,4-hexafluoropentanediamide?

N-[(3S)-2-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-N'-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-2,2,3,3,4,4-hexafluoropentanediamide has a molecular weight of 1181.33 g/mol, XLogP of 5.54, 18 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-2-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-N'-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-2,2,3,3,4,4-hexafluoropentanediamide is sourced from PubChem (CID 131990926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).