methyl 2-[3-amino-2-methyl-4-[7-nitro-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutan-2-yl]sulfanylacetate

C28H34N4O6S — CID 118497959

About methyl 2-[3-amino-2-methyl-4-[7-nitro-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutan-2-yl]sulfanylacetate

methyl 2-[3-amino-2-methyl-4-[7-nitro-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutan-2-yl]sulfanylacetate (PubChem CID 118497959) has the molecular formula C28H34N4O6S and a molecular weight of 554.67 g/mol. Its IUPAC name is methyl 2-[3-amino-2-methyl-4-[7-nitro-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutan-2-yl]sulfanylacetate.

Molecular Properties

• Compound Name: methyl 2-[3-amino-2-methyl-4-[7-nitro-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutan-2-yl]sulfanylacetate
• PubChem CID: 118497959
• Molecular Formula: C28H34N4O6S
• Molecular Weight: 554.67 g/mol
• Exact Mass: 554.22
• IUPAC Name: methyl 2-[3-amino-2-methyl-4-[7-nitro-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutan-2-yl]sulfanylacetate
• SMILES: COC(=O)CSC(C)(C)C(N)C(=O)N1Cc2cc([N+](=O)[O-])ccc2CC1C(=O)N[C@@H]1CCCc2ccccc21
• InChI: InChI=1S/C28H34N4O6S/c1-28(2,39-16-24(33)38-3)25(29)27(35)31-15-19-13-20(32(36)37)12-11-18(19)14-23(31)26(34)30-22-10-6-8-17-7-4-5-9-21(17)22/h4-5,7,9,11-13,22-23,25H,6,8,10,14-16,29H2,1-3H3,(H,30,34)/t22-,23?,25?/m1/s1
• InChIKey: QXMMCGJUKFNTQK-BJYSPHJKSA-N
• XLogP: 3.05
• TPSA: 144.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.67
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-amino-2-methyl-4-[7-nitro-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutan-2-yl]sulfanylacetate?

The IUPAC name of methyl 2-[3-amino-2-methyl-4-[7-nitro-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutan-2-yl]sulfanylacetate (CID 118497959) is methyl 2-[3-amino-2-methyl-4-[7-nitro-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutan-2-yl]sulfanylacetate.

What is the SMILES notation for methyl 2-[3-amino-2-methyl-4-[7-nitro-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutan-2-yl]sulfanylacetate?

The canonical SMILES for methyl 2-[3-amino-2-methyl-4-[7-nitro-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutan-2-yl]sulfanylacetate is COC(=O)CSC(C)(C)C(N)C(=O)N1Cc2cc([N+](=O)[O-])ccc2CC1C(=O)N[C@@H]1CCCc2ccccc21.

What is the InChIKey of methyl 2-[3-amino-2-methyl-4-[7-nitro-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutan-2-yl]sulfanylacetate?

The InChIKey is QXMMCGJUKFNTQK-BJYSPHJKSA-N. The full InChI is InChI=1S/C28H34N4O6S/c1-28(2,39-16-24(33)38-3)25(29)27(35)31-15-19-13-20(32(36)37)12-11-18(19)14-23(31)26(34)30-22-10-6-8-17-7-4-5-9-21(17)22/h4-5,7,9,11-13,22-23,25H,6,8,10,14-16,29H2,1-3H3,(H,30,34)/t22-,23?,25?/m1/s1.

What are the key properties of methyl 2-[3-amino-2-methyl-4-[7-nitro-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutan-2-yl]sulfanylacetate?

methyl 2-[3-amino-2-methyl-4-[7-nitro-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutan-2-yl]sulfanylacetate has a molecular weight of 554.67 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-amino-2-methyl-4-[7-nitro-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutan-2-yl]sulfanylacetate is sourced from PubChem (CID 118497959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).