benzyl N-[(5S)-5-amino-6-oxo-6-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]hexyl]carbamate

C30H39N5O3 — CID 177378449

IUPACbenzyl N-[(5S)-5-amino-6-oxo-6-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]hexyl]carbamate
SMILESN[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C30H39N5O3/c31-25(15-8-9-18-34-30(37)38-21-22-11-2-1-3-12-22)29(36)33-20-10-19-32-28-23-13-4-6-16-26(23)35-27-17-7-5-14-24(27)28/h1-4,6,11-13,16,25H,5,7-10,14-15,17-21,31H2,(H,32,35)(H,33,36)(H,34,37)/t25-/m0/s1
InChIKeyWKPBEHBVALMEDG-VWLOTQADSA-N
MW517.67 g/mol
LogP4.46
Rot. Bonds13

About benzyl N-[(5S)-5-amino-6-oxo-6-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]hexyl]carbamate

benzyl N-[(5S)-5-amino-6-oxo-6-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]hexyl]carbamate (PubChem CID 177378449) has the molecular formula C30H39N5O3 and a molecular weight of 517.67 g/mol. Its IUPAC name is benzyl N-[(5S)-5-amino-6-oxo-6-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]hexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(5S)-5-amino-6-oxo-6-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]hexyl]carbamate
PubChem CID177378449
Molecular FormulaC30H39N5O3
Molecular Weight517.67 g/mol
Exact Mass517.31
IUPAC Namebenzyl N-[(5S)-5-amino-6-oxo-6-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]hexyl]carbamate
SMILESN[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C30H39N5O3/c31-25(15-8-9-18-34-30(37)38-21-22-11-2-1-3-12-22)29(36)33-20-10-19-32-28-23-13-4-6-16-26(23)35-27-17-7-5-14-24(27)28/h1-4,6,11-13,16,25H,5,7-10,14-15,17-21,31H2,(H,32,35)(H,33,36)(H,34,37)/t25-/m0/s1
InChIKeyWKPBEHBVALMEDG-VWLOTQADSA-N
XLogP4.46
TPSA118.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.67
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzyl N-[(5S)-5-amino-6-oxo-6-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]hexyl]carbamate with MolForge

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Related Compounds

(S)-benzyl 8-(hydroxyamino)-1,8-dioxo-1-(quinolin-8-ylamino)octan-2-ylcarbamate
CID 9956086
[6-Hydroxycarbamoyl-1-(quinolin-8-ylcarbamoyl)-hexyl]-carbamic acid benzyl ester
CID 9804482
[3-(acridin-9-ylamino)-5-aminophenyl]methyl N-methylcarbamate
CID 10248698
(S)-benzyl 8-(hydroxyamino)-1,8-dioxo-1-(quinolin-6-ylamino)octan-2-ylcarbamate
CID 11155508
benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-5-phenyl-1-pyridin-2-ylpent-1-en-3-yl]amino]propan-2-yl]carbamate
CID 155510715
benzyl N-[(2S)-1-[[(E,3S)-1-(1-methylpyridin-1-ium-2-yl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 155541809
benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-1-phenyl-4-pyridin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamate
CID 155553085
tert-butyl N-[3-(acridin-9-ylamino)-5-(methylcarbamoyloxymethyl)phenyl]carbamate
CID 10322576
ethyl N-(3,4-dihydro-1H-[1,3]oxazino[4,5-c]acridin-10-yl)carbamate
CID 15439340
benzyl N-[1-[[1-(isoquinolin-1-ylmethylamino)-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 44353812
benzyl N-[1-[[1,2-dioxo-1-(quinolin-2-ylmethylamino)pentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 44353814
(1-{1-Benzyl-2-oxo-2-[(quinolin-2-ylmethyl)-carbamoyl]-ethylcarbamoyl}-3-methyl-butyl)-carbamic acid benzyl ester
CID 44353859

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(5S)-5-amino-6-oxo-6-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]hexyl]carbamate?
The IUPAC name of benzyl N-[(5S)-5-amino-6-oxo-6-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]hexyl]carbamate (CID 177378449) is benzyl N-[(5S)-5-amino-6-oxo-6-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]hexyl]carbamate.
What is the SMILES notation for benzyl N-[(5S)-5-amino-6-oxo-6-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]hexyl]carbamate?
The canonical SMILES for benzyl N-[(5S)-5-amino-6-oxo-6-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]hexyl]carbamate is N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NCCCNc1c2c(nc3ccccc13)CCCC2.
What is the InChIKey of benzyl N-[(5S)-5-amino-6-oxo-6-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]hexyl]carbamate?
The InChIKey is WKPBEHBVALMEDG-VWLOTQADSA-N. The full InChI is InChI=1S/C30H39N5O3/c31-25(15-8-9-18-34-30(37)38-21-22-11-2-1-3-12-22)29(36)33-20-10-19-32-28-23-13-4-6-16-26(23)35-27-17-7-5-14-24(27)28/h1-4,6,11-13,16,25H,5,7-10,14-15,17-21,31H2,(H,32,35)(H,33,36)(H,34,37)/t25-/m0/s1.
What are the key properties of benzyl N-[(5S)-5-amino-6-oxo-6-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]hexyl]carbamate?
benzyl N-[(5S)-5-amino-6-oxo-6-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]hexyl]carbamate has a molecular weight of 517.67 g/mol, XLogP of 4.46, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(5S)-5-amino-6-oxo-6-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]hexyl]carbamate is sourced from PubChem (CID 177378449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).