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

C32H43N5O3 — CID 177378451

IUPACbenzyl N-[(5S)-5-amino-6-oxo-6-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]hexyl]carbamate
SMILESN[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C32H43N5O3/c33-27(17-9-12-22-36-32(39)40-23-24-13-3-1-4-14-24)31(38)35-21-11-2-10-20-34-30-25-15-5-7-18-28(25)37-29-19-8-6-16-26(29)30/h1,3-5,7,13-15,18,27H,2,6,8-12,16-17,19-23,33H2,(H,34,37)(H,35,38)(H,36,39)/t27-/m0/s1
InChIKeyHFSWCDQEXDDLQY-MHZLTWQESA-N
MW545.73 g/mol
LogP5.24
Rot. Bonds15

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

benzyl N-[(5S)-5-amino-6-oxo-6-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]hexyl]carbamate (PubChem CID 177378451) has the molecular formula C32H43N5O3 and a molecular weight of 545.73 g/mol. Its IUPAC name is benzyl N-[(5S)-5-amino-6-oxo-6-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]hexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(5S)-5-amino-6-oxo-6-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]hexyl]carbamate
PubChem CID177378451
Molecular FormulaC32H43N5O3
Molecular Weight545.73 g/mol
Exact Mass545.34
IUPAC Namebenzyl N-[(5S)-5-amino-6-oxo-6-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]hexyl]carbamate
SMILESN[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C32H43N5O3/c33-27(17-9-12-22-36-32(39)40-23-24-13-3-1-4-14-24)31(38)35-21-11-2-10-20-34-30-25-15-5-7-18-28(25)37-29-19-8-6-16-26(29)30/h1,3-5,7,13-15,18,27H,2,6,8-12,16-17,19-23,33H2,(H,34,37)(H,35,38)(H,36,39)/t27-/m0/s1
InChIKeyHFSWCDQEXDDLQY-MHZLTWQESA-N
XLogP5.24
TPSA118.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.73
LogP ≤ 55.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(5S)-5-amino-6-oxo-6-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]hexyl]carbamate?
The IUPAC name of benzyl N-[(5S)-5-amino-6-oxo-6-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]hexyl]carbamate (CID 177378451) is benzyl N-[(5S)-5-amino-6-oxo-6-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]hexyl]carbamate.
What is the SMILES notation for benzyl N-[(5S)-5-amino-6-oxo-6-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]hexyl]carbamate?
The canonical SMILES for benzyl N-[(5S)-5-amino-6-oxo-6-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]hexyl]carbamate is N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NCCCCCNc1c2c(nc3ccccc13)CCCC2.
What is the InChIKey of benzyl N-[(5S)-5-amino-6-oxo-6-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]hexyl]carbamate?
The InChIKey is HFSWCDQEXDDLQY-MHZLTWQESA-N. The full InChI is InChI=1S/C32H43N5O3/c33-27(17-9-12-22-36-32(39)40-23-24-13-3-1-4-14-24)31(38)35-21-11-2-10-20-34-30-25-15-5-7-18-28(25)37-29-19-8-6-16-26(29)30/h1,3-5,7,13-15,18,27H,2,6,8-12,16-17,19-23,33H2,(H,34,37)(H,35,38)(H,36,39)/t27-/m0/s1.
What are the key properties of benzyl N-[(5S)-5-amino-6-oxo-6-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]hexyl]carbamate?
benzyl N-[(5S)-5-amino-6-oxo-6-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]hexyl]carbamate has a molecular weight of 545.73 g/mol, XLogP of 5.24, 15 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-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]hexyl]carbamate is sourced from PubChem (CID 177378451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).