7-[1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-2-formyl-N-[(1S)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-2-phenylethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C44H53N7O5 — CID 130371558

About 7-[1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-2-formyl-N-[(1S)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-2-phenylethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

7-[1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-2-formyl-N-[(1S)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-2-phenylethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 130371558) has the molecular formula C44H53N7O5 and a molecular weight of 759.95 g/mol. Its IUPAC name is 7-[1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-2-formyl-N-[(1S)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-2-phenylethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 7-[1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-2-formyl-N-[(1S)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-2-phenylethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 130371558
• Molecular Formula: C44H53N7O5
• Molecular Weight: 759.95 g/mol
• Exact Mass: 759.41
• IUPAC Name: 7-[1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-2-formyl-N-[(1S)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-2-phenylethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CN[C@H](C(=O)N1CC(c2ccc3c(c2)CN(C=O)C(C(=O)N[C@@H](Cc2ccccc2)c2noc(C)n2)C3)CC1C(=O)NC1CCCc2ccccc21)C(C)(C)C
• InChI: InChI=1S/C44H53N7O5/c1-27-46-40(49-56-27)36(20-28-12-7-6-8-13-28)48-41(53)37-22-31-19-18-30(21-32(31)24-50(37)26-52)33-23-38(51(25-33)43(55)39(45-5)44(2,3)4)42(54)47-35-17-11-15-29-14-9-10-16-34(29)35/h6-10,12-14,16,18-19,21,26,33,35-39,45H,11,15,17,20,22-25H2,1-5H3,(H,47,54)(H,48,53)/t33?,35?,36-,37?,38?,39+/m0/s1
• InChIKey: CNPPNNNVONKUDB-JTBPCAJOSA-N
• XLogP: 4.87
• TPSA: 149.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	759.95
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-2-formyl-N-[(1S)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-2-phenylethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of 7-[1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-2-formyl-N-[(1S)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-2-phenylethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 130371558) is 7-[1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-2-formyl-N-[(1S)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-2-phenylethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for 7-[1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-2-formyl-N-[(1S)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-2-phenylethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for 7-[1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-2-formyl-N-[(1S)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-2-phenylethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CN[C@H](C(=O)N1CC(c2ccc3c(c2)CN(C=O)C(C(=O)N[C@@H](Cc2ccccc2)c2noc(C)n2)C3)CC1C(=O)NC1CCCc2ccccc21)C(C)(C)C.

What is the InChIKey of 7-[1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-2-formyl-N-[(1S)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-2-phenylethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is CNPPNNNVONKUDB-JTBPCAJOSA-N. The full InChI is InChI=1S/C44H53N7O5/c1-27-46-40(49-56-27)36(20-28-12-7-6-8-13-28)48-41(53)37-22-31-19-18-30(21-32(31)24-50(37)26-52)33-23-38(51(25-33)43(55)39(45-5)44(2,3)4)42(54)47-35-17-11-15-29-14-9-10-16-34(29)35/h6-10,12-14,16,18-19,21,26,33,35-39,45H,11,15,17,20,22-25H2,1-5H3,(H,47,54)(H,48,53)/t33?,35?,36-,37?,38?,39+/m0/s1.

What are the key properties of 7-[1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-2-formyl-N-[(1S)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-2-phenylethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

7-[1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-2-formyl-N-[(1S)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-2-phenylethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 759.95 g/mol, XLogP of 4.87, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-2-formyl-N-[(1S)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-2-phenylethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 130371558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).