[(5S)-6-[[(2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-5-[[2-(naphthalen-1-ylmethylcarbamoylamino)oxyacetyl]amino]-6-oxohexyl]carbamic acid

C38H48N6O8 — CID 87259694

About [(5S)-6-[[(2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-5-[[2-(naphthalen-1-ylmethylcarbamoylamino)oxyacetyl]amino]-6-oxohexyl]carbamic acid

[(5S)-6-[[(2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-5-[[2-(naphthalen-1-ylmethylcarbamoylamino)oxyacetyl]amino]-6-oxohexyl]carbamic acid (PubChem CID 87259694) has the molecular formula C38H48N6O8 and a molecular weight of 716.84 g/mol. Its IUPAC name is [(5S)-6-[[(2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-5-[[2-(naphthalen-1-ylmethylcarbamoylamino)oxyacetyl]amino]-6-oxohexyl]carbamic acid.

Molecular Properties

• Compound Name: [(5S)-6-[[(2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-5-[[2-(naphthalen-1-ylmethylcarbamoylamino)oxyacetyl]amino]-6-oxohexyl]carbamic acid
• PubChem CID: 87259694
• Molecular Formula: C38H48N6O8
• Molecular Weight: 716.84 g/mol
• Exact Mass: 716.35
• IUPAC Name: [(5S)-6-[[(2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-5-[[2-(naphthalen-1-ylmethylcarbamoylamino)oxyacetyl]amino]-6-oxohexyl]carbamic acid
• SMILES: CCOC(OCC)[C@@H](C)C(NC(=O)[C@H](CCCCNC(=O)O)NC(=O)CONC(=O)NCc1cccc2ccccc12)c1cccc2cccnc12
• InChI: InChI=1S/C38H48N6O8/c1-4-50-36(51-5-2)25(3)33(30-19-11-15-27-17-12-22-39-34(27)30)43-35(46)31(20-8-9-21-40-38(48)49)42-32(45)24-52-44-37(47)41-23-28-16-10-14-26-13-6-7-18-29(26)28/h6-7,10-19,22,25,31,33,36,40H,4-5,8-9,20-21,23-24H2,1-3H3,(H,42,45)(H,43,46)(H,48,49)(H2,41,44,47)/t25-,31-,33?/m0/s1
• InChIKey: DXLIHDFVBAIDSB-VSGBITGJSA-N
• XLogP: 4.93
• TPSA: 189.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.84
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(5S)-6-[[(2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-5-[[2-(naphthalen-1-ylmethylcarbamoylamino)oxyacetyl]amino]-6-oxohexyl]carbamic acid?

The IUPAC name of [(5S)-6-[[(2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-5-[[2-(naphthalen-1-ylmethylcarbamoylamino)oxyacetyl]amino]-6-oxohexyl]carbamic acid (CID 87259694) is [(5S)-6-[[(2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-5-[[2-(naphthalen-1-ylmethylcarbamoylamino)oxyacetyl]amino]-6-oxohexyl]carbamic acid.

What is the SMILES notation for [(5S)-6-[[(2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-5-[[2-(naphthalen-1-ylmethylcarbamoylamino)oxyacetyl]amino]-6-oxohexyl]carbamic acid?

The canonical SMILES for [(5S)-6-[[(2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-5-[[2-(naphthalen-1-ylmethylcarbamoylamino)oxyacetyl]amino]-6-oxohexyl]carbamic acid is CCOC(OCC)[C@@H](C)C(NC(=O)[C@H](CCCCNC(=O)O)NC(=O)CONC(=O)NCc1cccc2ccccc12)c1cccc2cccnc12.

What is the InChIKey of [(5S)-6-[[(2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-5-[[2-(naphthalen-1-ylmethylcarbamoylamino)oxyacetyl]amino]-6-oxohexyl]carbamic acid?

The InChIKey is DXLIHDFVBAIDSB-VSGBITGJSA-N. The full InChI is InChI=1S/C38H48N6O8/c1-4-50-36(51-5-2)25(3)33(30-19-11-15-27-17-12-22-39-34(27)30)43-35(46)31(20-8-9-21-40-38(48)49)42-32(45)24-52-44-37(47)41-23-28-16-10-14-26-13-6-7-18-29(26)28/h6-7,10-19,22,25,31,33,36,40H,4-5,8-9,20-21,23-24H2,1-3H3,(H,42,45)(H,43,46)(H,48,49)(H2,41,44,47)/t25-,31-,33?/m0/s1.

What are the key properties of [(5S)-6-[[(2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-5-[[2-(naphthalen-1-ylmethylcarbamoylamino)oxyacetyl]amino]-6-oxohexyl]carbamic acid?

[(5S)-6-[[(2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-5-[[2-(naphthalen-1-ylmethylcarbamoylamino)oxyacetyl]amino]-6-oxohexyl]carbamic acid has a molecular weight of 716.84 g/mol, XLogP of 4.93, 20 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-6-[[(2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-5-[[2-(naphthalen-1-ylmethylcarbamoylamino)oxyacetyl]amino]-6-oxohexyl]carbamic acid is sourced from PubChem (CID 87259694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).