2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-N-[(5S)-5-formylpyrrolidin-3-yl]-3-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3,7-dicarboxamide

C35H46N6O5 — CID 126517163

About 2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-N-[(5S)-5-formylpyrrolidin-3-yl]-3-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3,7-dicarboxamide

2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-N-[(5S)-5-formylpyrrolidin-3-yl]-3-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3,7-dicarboxamide (PubChem CID 126517163) has the molecular formula C35H46N6O5 and a molecular weight of 630.79 g/mol. Its IUPAC name is 2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-N-[(5S)-5-formylpyrrolidin-3-yl]-3-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3,7-dicarboxamide.

Molecular Properties

• Compound Name: 2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-N-[(5S)-5-formylpyrrolidin-3-yl]-3-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3,7-dicarboxamide
• PubChem CID: 126517163
• Molecular Formula: C35H46N6O5
• Molecular Weight: 630.79 g/mol
• Exact Mass: 630.35
• IUPAC Name: 2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-N-[(5S)-5-formylpyrrolidin-3-yl]-3-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3,7-dicarboxamide
• SMILES: CNCC(=O)NC(C(=O)N1Cc2cc(C(=O)NC3CN[C@H](C=O)C3)ccc2CC1C(=O)NC1CCCc2ccccc21)C(C)(C)C
• InChI: InChI=1S/C35H46N6O5/c1-35(2,3)31(40-30(43)18-36-4)34(46)41-19-24-14-23(32(44)38-25-16-26(20-42)37-17-25)13-12-22(24)15-29(41)33(45)39-28-11-7-9-21-8-5-6-10-27(21)28/h5-6,8,10,12-14,20,25-26,28-29,31,36-37H,7,9,11,15-19H2,1-4H3,(H,38,44)(H,39,45)(H,40,43)/t25?,26-,28?,29?,31?/m0/s1
• InChIKey: LCUUUPZOQMDQQX-AGXLDULPSA-N
• XLogP: 1.54
• TPSA: 148.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.79
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-N-[(5S)-5-formylpyrrolidin-3-yl]-3-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3,7-dicarboxamide?

The IUPAC name of 2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-N-[(5S)-5-formylpyrrolidin-3-yl]-3-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3,7-dicarboxamide (CID 126517163) is 2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-N-[(5S)-5-formylpyrrolidin-3-yl]-3-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3,7-dicarboxamide.

What is the SMILES notation for 2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-N-[(5S)-5-formylpyrrolidin-3-yl]-3-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3,7-dicarboxamide?

The canonical SMILES for 2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-N-[(5S)-5-formylpyrrolidin-3-yl]-3-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3,7-dicarboxamide is CNCC(=O)NC(C(=O)N1Cc2cc(C(=O)NC3CN[C@H](C=O)C3)ccc2CC1C(=O)NC1CCCc2ccccc21)C(C)(C)C.

What is the InChIKey of 2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-N-[(5S)-5-formylpyrrolidin-3-yl]-3-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3,7-dicarboxamide?

The InChIKey is LCUUUPZOQMDQQX-AGXLDULPSA-N. The full InChI is InChI=1S/C35H46N6O5/c1-35(2,3)31(40-30(43)18-36-4)34(46)41-19-24-14-23(32(44)38-25-16-26(20-42)37-17-25)13-12-22(24)15-29(41)33(45)39-28-11-7-9-21-8-5-6-10-27(21)28/h5-6,8,10,12-14,20,25-26,28-29,31,36-37H,7,9,11,15-19H2,1-4H3,(H,38,44)(H,39,45)(H,40,43)/t25?,26-,28?,29?,31?/m0/s1.

What are the key properties of 2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-N-[(5S)-5-formylpyrrolidin-3-yl]-3-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3,7-dicarboxamide?

2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-N-[(5S)-5-formylpyrrolidin-3-yl]-3-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3,7-dicarboxamide has a molecular weight of 630.79 g/mol, XLogP of 1.54, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-N-[(5S)-5-formylpyrrolidin-3-yl]-3-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3,7-dicarboxamide is sourced from PubChem (CID 126517163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).