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

C43H59N7O7 — CID 67088316

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

tert-butyl-[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 67088316) has the molecular formula C43H59N7O7 and a molecular weight of 785.99 g/mol. Its IUPAC name is tert-butyl-[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: tert-butyl-[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: 67088316
• Molecular Formula: C43H59N7O7
• Molecular Weight: 785.99 g/mol
• Exact Mass: 785.45
• IUPAC Name: tert-butyl-[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(CCCCN(C(=O)O)C(C)(C)C)NC(=O)CN(C)NC(=O)NCc1cccc2ccccc12
• InChI: InChI=1S/C43H59N7O7/c1-8-56-40(57-9-2)30(3)49(28-34-21-15-19-32-22-16-25-44-38(32)34)39(52)36(24-12-13-26-50(42(54)55)43(4,5)6)46-37(51)29-48(7)47-41(53)45-27-33-20-14-18-31-17-10-11-23-35(31)33/h10-11,14-23,25,30,36,40H,8-9,12-13,24,26-29H2,1-7H3,(H,46,51)(H,54,55)(H2,45,47,53)
• InChIKey: VZIQFHXOJBHNPS-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 165.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.99
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	4
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 tert-butyl-[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 tert-butyl-[6-[1,1-diethoxypropan-2-yl(quinolin-8-ylmethyl)amino]-5-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-6-oxohexyl]carbamic acid (CID 67088316) is tert-butyl-[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 tert-butyl-[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 tert-butyl-[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(CCCCN(C(=O)O)C(C)(C)C)NC(=O)CN(C)NC(=O)NCc1cccc2ccccc12.

What is the InChIKey of tert-butyl-[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 VZIQFHXOJBHNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H59N7O7/c1-8-56-40(57-9-2)30(3)49(28-34-21-15-19-32-22-16-25-44-38(32)34)39(52)36(24-12-13-26-50(42(54)55)43(4,5)6)46-37(51)29-48(7)47-41(53)45-27-33-20-14-18-31-17-10-11-23-35(31)33/h10-11,14-23,25,30,36,40H,8-9,12-13,24,26-29H2,1-7H3,(H,46,51)(H,54,55)(H2,45,47,53).

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

tert-butyl-[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 785.99 g/mol, XLogP of 6.28, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[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 67088316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).