methyl 2-[4-[7-amino-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methyl-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxobutan-2-yl]sulfanylacetate

C37H51N5O7S — CID 144592365

About methyl 2-[4-[7-amino-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methyl-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxobutan-2-yl]sulfanylacetate

methyl 2-[4-[7-amino-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methyl-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxobutan-2-yl]sulfanylacetate (PubChem CID 144592365) has the molecular formula C37H51N5O7S and a molecular weight of 709.91 g/mol. Its IUPAC name is methyl 2-[4-[7-amino-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methyl-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxobutan-2-yl]sulfanylacetate.

Molecular Properties

• Compound Name: methyl 2-[4-[7-amino-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methyl-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxobutan-2-yl]sulfanylacetate
• PubChem CID: 144592365
• Molecular Formula: C37H51N5O7S
• Molecular Weight: 709.91 g/mol
• Exact Mass: 709.35
• IUPAC Name: methyl 2-[4-[7-amino-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methyl-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxobutan-2-yl]sulfanylacetate
• SMILES: COC(=O)CSC(C)(C)C(NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N1Cc2cc(N)ccc2CC1C(=O)NC1CCCc2ccccc21
• InChI: InChI=1S/C37H51N5O7S/c1-22(41(7)35(47)49-36(2,3)4)32(44)40-31(37(5,6)50-21-30(43)48-8)34(46)42-20-25-18-26(38)17-16-24(25)19-29(42)33(45)39-28-15-11-13-23-12-9-10-14-27(23)28/h9-10,12,14,16-18,22,28-29,31H,11,13,15,19-21,38H2,1-8H3,(H,39,45)(H,40,44)/t22-,28?,29?,31?/m0/s1
• InChIKey: ODJOFVMKUQRDRS-GJEVMWERSA-N
• XLogP: 4.14
• TPSA: 160.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	709.91
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[7-amino-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methyl-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxobutan-2-yl]sulfanylacetate?

The IUPAC name of methyl 2-[4-[7-amino-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methyl-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxobutan-2-yl]sulfanylacetate (CID 144592365) is methyl 2-[4-[7-amino-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methyl-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxobutan-2-yl]sulfanylacetate.

What is the SMILES notation for methyl 2-[4-[7-amino-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methyl-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxobutan-2-yl]sulfanylacetate?

The canonical SMILES for methyl 2-[4-[7-amino-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methyl-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxobutan-2-yl]sulfanylacetate is COC(=O)CSC(C)(C)C(NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N1Cc2cc(N)ccc2CC1C(=O)NC1CCCc2ccccc21.

What is the InChIKey of methyl 2-[4-[7-amino-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methyl-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxobutan-2-yl]sulfanylacetate?

The InChIKey is ODJOFVMKUQRDRS-GJEVMWERSA-N. The full InChI is InChI=1S/C37H51N5O7S/c1-22(41(7)35(47)49-36(2,3)4)32(44)40-31(37(5,6)50-21-30(43)48-8)34(46)42-20-25-18-26(38)17-16-24(25)19-29(42)33(45)39-28-15-11-13-23-12-9-10-14-27(23)28/h9-10,12,14,16-18,22,28-29,31H,11,13,15,19-21,38H2,1-8H3,(H,39,45)(H,40,44)/t22-,28?,29?,31?/m0/s1.

What are the key properties of methyl 2-[4-[7-amino-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methyl-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxobutan-2-yl]sulfanylacetate?

methyl 2-[4-[7-amino-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methyl-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxobutan-2-yl]sulfanylacetate has a molecular weight of 709.91 g/mol, XLogP of 4.14, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[7-amino-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methyl-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxobutan-2-yl]sulfanylacetate is sourced from PubChem (CID 144592365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).