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

C31H41N5O3 — CID 177378450

IUPACbenzyl N-[(5S)-5-amino-6-oxo-6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]hexyl]carbamate
SMILESN[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C31H41N5O3/c32-26(16-8-9-21-35-31(38)39-22-23-12-2-1-3-13-23)30(37)34-20-11-10-19-33-29-24-14-4-6-17-27(24)36-28-18-7-5-15-25(28)29/h1-4,6,12-14,17,26H,5,7-11,15-16,18-22,32H2,(H,33,36)(H,34,37)(H,35,38)/t26-/m0/s1
InChIKeyTXKAUCJKPFGKDZ-SANMLTNESA-N
MW531.70 g/mol
LogP4.85
Rot. Bonds14

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

benzyl N-[(5S)-5-amino-6-oxo-6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]hexyl]carbamate (PubChem CID 177378450) has the molecular formula C31H41N5O3 and a molecular weight of 531.70 g/mol. Its IUPAC name is benzyl N-[(5S)-5-amino-6-oxo-6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]hexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(5S)-5-amino-6-oxo-6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]hexyl]carbamate
PubChem CID177378450
Molecular FormulaC31H41N5O3
Molecular Weight531.70 g/mol
Exact Mass531.32
IUPAC Namebenzyl N-[(5S)-5-amino-6-oxo-6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]hexyl]carbamate
SMILESN[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C31H41N5O3/c32-26(16-8-9-21-35-31(38)39-22-23-12-2-1-3-13-23)30(37)34-20-11-10-19-33-29-24-14-4-6-17-27(24)36-28-18-7-5-15-25(28)29/h1-4,6,12-14,17,26H,5,7-11,15-16,18-22,32H2,(H,33,36)(H,34,37)(H,35,38)/t26-/m0/s1
InChIKeyTXKAUCJKPFGKDZ-SANMLTNESA-N
XLogP4.85
TPSA118.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.70
LogP ≤ 54.85
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-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]hexyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]propan-2-yl]carbamate
CID 177378434
2,2-dimethyl-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]propanamide
CID 24799949
benzyl N-[5-amino-6-(butylamino)-6-oxohexyl]carbamate
CID 156743341
1-N-(1,2,3,4-tetrahydroacridin-9-yl)butane-1,3-diamine
CID 141278271
S-[1-oxo-1-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propan-2-yl] ethanethioate
CID 66549587
N,N'-bis(1,2,3,4-tetrahydroacridin-9-yl)decane-1,10-diamine;dihydrochloride
CID 23644646
N-(7-phenylheptyl)-1,2,3,4-tetrahydroacridin-9-amine
CID 10761844
N-hydroxy-7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptanamide
CID 86293041
N,N'-bis(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)hexane-1,6-diamine
CID 15490813
6-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoic acid
CID 155369198
N-octyl-1,2,3,4-tetrahydroacridin-9-amine
CID 10018304
methyl (2S)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(5S)-5-amino-6-oxo-6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]hexyl]carbamate?
The IUPAC name of benzyl N-[(5S)-5-amino-6-oxo-6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]hexyl]carbamate (CID 177378450) is benzyl N-[(5S)-5-amino-6-oxo-6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]hexyl]carbamate.
What is the SMILES notation for benzyl N-[(5S)-5-amino-6-oxo-6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]hexyl]carbamate?
The canonical SMILES for benzyl N-[(5S)-5-amino-6-oxo-6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]hexyl]carbamate is N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NCCCCNc1c2c(nc3ccccc13)CCCC2.
What is the InChIKey of benzyl N-[(5S)-5-amino-6-oxo-6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]hexyl]carbamate?
The InChIKey is TXKAUCJKPFGKDZ-SANMLTNESA-N. The full InChI is InChI=1S/C31H41N5O3/c32-26(16-8-9-21-35-31(38)39-22-23-12-2-1-3-13-23)30(37)34-20-11-10-19-33-29-24-14-4-6-17-27(24)36-28-18-7-5-15-25(28)29/h1-4,6,12-14,17,26H,5,7-11,15-16,18-22,32H2,(H,33,36)(H,34,37)(H,35,38)/t26-/m0/s1.
What are the key properties of benzyl N-[(5S)-5-amino-6-oxo-6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]hexyl]carbamate?
benzyl N-[(5S)-5-amino-6-oxo-6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]hexyl]carbamate has a molecular weight of 531.70 g/mol, XLogP of 4.85, 14 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-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]hexyl]carbamate is sourced from PubChem (CID 177378450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).