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

C52H69N9O6 — CID 130371742

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

2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-5-[[1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]carbamoyl]pyrrolidin-3-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 130371742) has the molecular formula C52H69N9O6 and a molecular weight of 916.18 g/mol. Its IUPAC name is 2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-5-[[1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]carbamoyl]pyrrolidin-3-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-5-[[1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]carbamoyl]pyrrolidin-3-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 130371742
• Molecular Formula: C52H69N9O6
• Molecular Weight: 916.18 g/mol
• Exact Mass: 915.54
• IUPAC Name: 2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-5-[[1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]carbamoyl]pyrrolidin-3-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CNCC(=O)NC(C(=O)N1Cc2cc([C@H]3C[C@@H](C(=O)NC(Cc4ccccc4)c4nnc(C)o4)N(C(=O)[C@@H](NC)C(C)(C)C)C3)ccc2CC1C(=O)NC1CCCc2ccccc21)C(C)(C)C
• InChI: InChI=1S/C52H69N9O6/c1-31-58-59-48(67-31)40(24-32-16-11-10-12-17-32)56-47(64)42-27-37(30-60(42)49(65)44(54-9)51(2,3)4)34-22-23-35-26-41(46(63)55-39-21-15-19-33-18-13-14-20-38(33)39)61(29-36(35)25-34)50(66)45(52(5,6)7)57-43(62)28-53-8/h10-14,16-18,20,22-23,25,37,39-42,44-45,53-54H,15,19,21,24,26-30H2,1-9H3,(H,55,63)(H,56,64)(H,57,62)/t37-,39?,40?,41?,42-,44+,45?/m0/s1
• InChIKey: JTQUWOXLEKLJCY-XGPJYRAYSA-N
• XLogP: 4.99
• TPSA: 190.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	916.18
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-5-[[1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]carbamoyl]pyrrolidin-3-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 130371742) is 2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-5-[[1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]carbamoyl]pyrrolidin-3-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

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

The canonical SMILES for 2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-5-[[1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]carbamoyl]pyrrolidin-3-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is CNCC(=O)NC(C(=O)N1Cc2cc([C@H]3C[C@@H](C(=O)NC(Cc4ccccc4)c4nnc(C)o4)N(C(=O)[C@@H](NC)C(C)(C)C)C3)ccc2CC1C(=O)NC1CCCc2ccccc21)C(C)(C)C.

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

The InChIKey is JTQUWOXLEKLJCY-XGPJYRAYSA-N. The full InChI is InChI=1S/C52H69N9O6/c1-31-58-59-48(67-31)40(24-32-16-11-10-12-17-32)56-47(64)42-27-37(30-60(42)49(65)44(54-9)51(2,3)4)34-22-23-35-26-41(46(63)55-39-21-15-19-33-18-13-14-20-38(33)39)61(29-36(35)25-34)50(66)45(52(5,6)7)57-43(62)28-53-8/h10-14,16-18,20,22-23,25,37,39-42,44-45,53-54H,15,19,21,24,26-30H2,1-9H3,(H,55,63)(H,56,64)(H,57,62)/t37-,39?,40?,41?,42-,44+,45?/m0/s1.

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

2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-5-[[1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]carbamoyl]pyrrolidin-3-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 916.18 g/mol, XLogP of 4.99, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-5-[[1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]carbamoyl]pyrrolidin-3-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 130371742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).