[5-(tert-butylamino)-6-[1,1-diethoxypropan-2-yl(quinolin-8-ylmethyl)amino]-6-oxohexyl]carbamic acid

C28H44N4O5 — CID 67075384

IUPAC[5-(tert-butylamino)-6-[1,1-diethoxypropan-2-yl(quinolin-8-ylmethyl)amino]-6-oxohexyl]carbamic acid
SMILESCCOC(OCC)C(C)N(Cc1cccc2cccnc12)C(=O)C(CCCCNC(=O)O)NC(C)(C)C
InChIInChI=1S/C28H44N4O5/c1-7-36-26(37-8-2)20(3)32(19-22-14-11-13-21-15-12-18-29-24(21)22)25(33)23(31-28(4,5)6)16-9-10-17-30-27(34)35/h11-15,18,20,23,26,30-31H,7-10,16-17,19H2,1-6H3,(H,34,35)
InChIKeyYFYMHROOFSAQOL-UHFFFAOYSA-N
MW516.68 g/mol
LogP4.55
Rot. Bonds15

About [5-(tert-butylamino)-6-[1,1-diethoxypropan-2-yl(quinolin-8-ylmethyl)amino]-6-oxohexyl]carbamic acid

[5-(tert-butylamino)-6-[1,1-diethoxypropan-2-yl(quinolin-8-ylmethyl)amino]-6-oxohexyl]carbamic acid (PubChem CID 67075384) has the molecular formula C28H44N4O5 and a molecular weight of 516.68 g/mol. Its IUPAC name is [5-(tert-butylamino)-6-[1,1-diethoxypropan-2-yl(quinolin-8-ylmethyl)amino]-6-oxohexyl]carbamic acid.

Molecular Properties

Compound Name[5-(tert-butylamino)-6-[1,1-diethoxypropan-2-yl(quinolin-8-ylmethyl)amino]-6-oxohexyl]carbamic acid
PubChem CID67075384
Molecular FormulaC28H44N4O5
Molecular Weight516.68 g/mol
Exact Mass516.33
IUPAC Name[5-(tert-butylamino)-6-[1,1-diethoxypropan-2-yl(quinolin-8-ylmethyl)amino]-6-oxohexyl]carbamic acid
SMILESCCOC(OCC)C(C)N(Cc1cccc2cccnc12)C(=O)C(CCCCNC(=O)O)NC(C)(C)C
InChIInChI=1S/C28H44N4O5/c1-7-36-26(37-8-2)20(3)32(19-22-14-11-13-21-15-12-18-29-24(21)22)25(33)23(31-28(4,5)6)16-9-10-17-30-27(34)35/h11-15,18,20,23,26,30-31H,7-10,16-17,19H2,1-6H3,(H,34,35)
InChIKeyYFYMHROOFSAQOL-UHFFFAOYSA-N
XLogP4.55
TPSA113.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.68
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(tert-butylamino)-6-[1,1-diethoxypropan-2-yl(quinolin-8-ylmethyl)amino]-6-oxohexyl]carbamic acid?
The IUPAC name of [5-(tert-butylamino)-6-[1,1-diethoxypropan-2-yl(quinolin-8-ylmethyl)amino]-6-oxohexyl]carbamic acid (CID 67075384) is [5-(tert-butylamino)-6-[1,1-diethoxypropan-2-yl(quinolin-8-ylmethyl)amino]-6-oxohexyl]carbamic acid.
What is the SMILES notation for [5-(tert-butylamino)-6-[1,1-diethoxypropan-2-yl(quinolin-8-ylmethyl)amino]-6-oxohexyl]carbamic acid?
The canonical SMILES for [5-(tert-butylamino)-6-[1,1-diethoxypropan-2-yl(quinolin-8-ylmethyl)amino]-6-oxohexyl]carbamic acid is CCOC(OCC)C(C)N(Cc1cccc2cccnc12)C(=O)C(CCCCNC(=O)O)NC(C)(C)C.
What is the InChIKey of [5-(tert-butylamino)-6-[1,1-diethoxypropan-2-yl(quinolin-8-ylmethyl)amino]-6-oxohexyl]carbamic acid?
The InChIKey is YFYMHROOFSAQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N4O5/c1-7-36-26(37-8-2)20(3)32(19-22-14-11-13-21-15-12-18-29-24(21)22)25(33)23(31-28(4,5)6)16-9-10-17-30-27(34)35/h11-15,18,20,23,26,30-31H,7-10,16-17,19H2,1-6H3,(H,34,35).
What are the key properties of [5-(tert-butylamino)-6-[1,1-diethoxypropan-2-yl(quinolin-8-ylmethyl)amino]-6-oxohexyl]carbamic acid?
[5-(tert-butylamino)-6-[1,1-diethoxypropan-2-yl(quinolin-8-ylmethyl)amino]-6-oxohexyl]carbamic acid has a molecular weight of 516.68 g/mol, XLogP of 4.55, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(tert-butylamino)-6-[1,1-diethoxypropan-2-yl(quinolin-8-ylmethyl)amino]-6-oxohexyl]carbamic acid is sourced from PubChem (CID 67075384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).