methyl (2S)-2-acetamido-3-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-3,4-dihydro-2H-quinolin-6-yl]propanoate

C32H36N4O6 — CID 86759117

About methyl (2S)-2-acetamido-3-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-3,4-dihydro-2H-quinolin-6-yl]propanoate

methyl (2S)-2-acetamido-3-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-3,4-dihydro-2H-quinolin-6-yl]propanoate (PubChem CID 86759117) has the molecular formula C32H36N4O6 and a molecular weight of 572.66 g/mol. Its IUPAC name is methyl (2S)-2-acetamido-3-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-3,4-dihydro-2H-quinolin-6-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-acetamido-3-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-3,4-dihydro-2H-quinolin-6-yl]propanoate
• PubChem CID: 86759117
• Molecular Formula: C32H36N4O6
• Molecular Weight: 572.66 g/mol
• Exact Mass: 572.26
• IUPAC Name: methyl (2S)-2-acetamido-3-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-3,4-dihydro-2H-quinolin-6-yl]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc2c(c1)CCCN2C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)c(OC)c1)NC(C)=O
• InChI: InChI=1S/C32H36N4O6/c1-20-8-5-6-10-25(20)34-32(40)35-26-13-11-23(18-29(26)41-3)19-30(38)36-15-7-9-24-16-22(12-14-28(24)36)17-27(31(39)42-4)33-21(2)37/h5-6,8,10-14,16,18,27H,7,9,15,17,19H2,1-4H3,(H,33,37)(H2,34,35,40)/t27-/m0/s1
• InChIKey: JDOQHCZVCXGXNH-MHZLTWQESA-N
• XLogP: 4.39
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.66
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetamido-3-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-3,4-dihydro-2H-quinolin-6-yl]propanoate?

The IUPAC name of methyl (2S)-2-acetamido-3-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-3,4-dihydro-2H-quinolin-6-yl]propanoate (CID 86759117) is methyl (2S)-2-acetamido-3-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-3,4-dihydro-2H-quinolin-6-yl]propanoate.

What is the SMILES notation for methyl (2S)-2-acetamido-3-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-3,4-dihydro-2H-quinolin-6-yl]propanoate?

The canonical SMILES for methyl (2S)-2-acetamido-3-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-3,4-dihydro-2H-quinolin-6-yl]propanoate is COC(=O)[C@H](Cc1ccc2c(c1)CCCN2C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)c(OC)c1)NC(C)=O.

What is the InChIKey of methyl (2S)-2-acetamido-3-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-3,4-dihydro-2H-quinolin-6-yl]propanoate?

The InChIKey is JDOQHCZVCXGXNH-MHZLTWQESA-N. The full InChI is InChI=1S/C32H36N4O6/c1-20-8-5-6-10-25(20)34-32(40)35-26-13-11-23(18-29(26)41-3)19-30(38)36-15-7-9-24-16-22(12-14-28(24)36)17-27(31(39)42-4)33-21(2)37/h5-6,8,10-14,16,18,27H,7,9,15,17,19H2,1-4H3,(H,33,37)(H2,34,35,40)/t27-/m0/s1.

What are the key properties of methyl (2S)-2-acetamido-3-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-3,4-dihydro-2H-quinolin-6-yl]propanoate?

methyl (2S)-2-acetamido-3-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-3,4-dihydro-2H-quinolin-6-yl]propanoate has a molecular weight of 572.66 g/mol, XLogP of 4.39, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-acetamido-3-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-3,4-dihydro-2H-quinolin-6-yl]propanoate is sourced from PubChem (CID 86759117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).