[6-[1,1-diethoxypropan-2-yl(quinolin-8-ylmethyl)amino]-5-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-6-oxohexyl]carbamic acid

C39H51N7O7 — CID 67075030

About [6-[1,1-diethoxypropan-2-yl(quinolin-8-ylmethyl)amino]-5-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-6-oxohexyl]carbamic acid

[6-[1,1-diethoxypropan-2-yl(quinolin-8-ylmethyl)amino]-5-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-6-oxohexyl]carbamic acid (PubChem CID 67075030) has the molecular formula C39H51N7O7 and a molecular weight of 729.88 g/mol. Its IUPAC name is [6-[1,1-diethoxypropan-2-yl(quinolin-8-ylmethyl)amino]-5-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-6-oxohexyl]carbamic acid.

Molecular Properties

• Compound Name: [6-[1,1-diethoxypropan-2-yl(quinolin-8-ylmethyl)amino]-5-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-6-oxohexyl]carbamic acid
• PubChem CID: 67075030
• Molecular Formula: C39H51N7O7
• Molecular Weight: 729.88 g/mol
• Exact Mass: 729.38
• IUPAC Name: [6-[1,1-diethoxypropan-2-yl(quinolin-8-ylmethyl)amino]-5-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-6-oxohexyl]carbamic acid
• SMILES: CCOC(OCC)C(C)N(Cc1cccc2cccnc12)C(=O)C(CCCCNC(=O)O)NC(=O)CN(C)NC(=O)NCc1cccc2ccccc12
• InChI: InChI=1S/C39H51N7O7/c1-5-52-37(53-6-2)27(3)46(25-31-18-12-16-29-19-13-23-40-35(29)31)36(48)33(21-9-10-22-41-39(50)51)43-34(47)26-45(4)44-38(49)42-24-30-17-11-15-28-14-7-8-20-32(28)30/h7-8,11-20,23,27,33,37,41H,5-6,9-10,21-22,24-26H2,1-4H3,(H,43,47)(H,50,51)(H2,42,44,49)
• InChIKey: QXTUQKRPQNHWIL-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 174.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	729.88
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	5
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 [6-[1,1-diethoxypropan-2-yl(quinolin-8-ylmethyl)amino]-5-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-6-oxohexyl]carbamic acid?

The IUPAC name of [6-[1,1-diethoxypropan-2-yl(quinolin-8-ylmethyl)amino]-5-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-6-oxohexyl]carbamic acid (CID 67075030) is [6-[1,1-diethoxypropan-2-yl(quinolin-8-ylmethyl)amino]-5-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-6-oxohexyl]carbamic acid.

What is the SMILES notation for [6-[1,1-diethoxypropan-2-yl(quinolin-8-ylmethyl)amino]-5-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-6-oxohexyl]carbamic acid?

The canonical SMILES for [6-[1,1-diethoxypropan-2-yl(quinolin-8-ylmethyl)amino]-5-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-6-oxohexyl]carbamic acid is CCOC(OCC)C(C)N(Cc1cccc2cccnc12)C(=O)C(CCCCNC(=O)O)NC(=O)CN(C)NC(=O)NCc1cccc2ccccc12.

What is the InChIKey of [6-[1,1-diethoxypropan-2-yl(quinolin-8-ylmethyl)amino]-5-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-6-oxohexyl]carbamic acid?

The InChIKey is QXTUQKRPQNHWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51N7O7/c1-5-52-37(53-6-2)27(3)46(25-31-18-12-16-29-19-13-23-40-35(29)31)36(48)33(21-9-10-22-41-39(50)51)43-34(47)26-45(4)44-38(49)42-24-30-17-11-15-28-14-7-8-20-32(28)30/h7-8,11-20,23,27,33,37,41H,5-6,9-10,21-22,24-26H2,1-4H3,(H,43,47)(H,50,51)(H2,42,44,49).

What are the key properties of [6-[1,1-diethoxypropan-2-yl(quinolin-8-ylmethyl)amino]-5-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-6-oxohexyl]carbamic acid?

[6-[1,1-diethoxypropan-2-yl(quinolin-8-ylmethyl)amino]-5-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-6-oxohexyl]carbamic acid has a molecular weight of 729.88 g/mol, XLogP of 4.77, 20 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[1,1-diethoxypropan-2-yl(quinolin-8-ylmethyl)amino]-5-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-6-oxohexyl]carbamic acid is sourced from PubChem (CID 67075030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).