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

C35H47N5O5 — CID 177378439

IUPACbenzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]hexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C35H47N5O5/c1-35(2,3)45-34(43)40-30(20-11-12-21-38-33(42)44-24-25-14-5-4-6-15-25)32(41)37-23-13-22-36-31-26-16-7-9-18-28(26)39-29-19-10-8-17-27(29)31/h4-7,9,14-16,18,30H,8,10-13,17,19-24H2,1-3H3,(H,36,39)(H,37,41)(H,38,42)(H,40,43)/t30-/m0/s1
InChIKeyWCKZIKXNXQVYOE-PMERELPUSA-N
MW617.79 g/mol
LogP6.02
Rot. Bonds14

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

benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]hexyl]carbamate (PubChem CID 177378439) has the molecular formula C35H47N5O5 and a molecular weight of 617.79 g/mol. Its IUPAC name is benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]hexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]hexyl]carbamate
PubChem CID177378439
Molecular FormulaC35H47N5O5
Molecular Weight617.79 g/mol
Exact Mass617.36
IUPAC Namebenzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]hexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C35H47N5O5/c1-35(2,3)45-34(43)40-30(20-11-12-21-38-33(42)44-24-25-14-5-4-6-15-25)32(41)37-23-13-22-36-31-26-16-7-9-18-28(26)39-29-19-10-8-17-27(29)31/h4-7,9,14-16,18,30H,8,10-13,17,19-24H2,1-3H3,(H,36,39)(H,37,41)(H,38,42)(H,40,43)/t30-/m0/s1
InChIKeyWCKZIKXNXQVYOE-PMERELPUSA-N
XLogP6.02
TPSA130.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.79
LogP ≤ 56.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]hexyl]carbamate?
The IUPAC name of benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]hexyl]carbamate (CID 177378439) is benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]hexyl]carbamate.
What is the SMILES notation for benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]hexyl]carbamate?
The canonical SMILES for benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]hexyl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NCCCNc1c2c(nc3ccccc13)CCCC2.
What is the InChIKey of benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]hexyl]carbamate?
The InChIKey is WCKZIKXNXQVYOE-PMERELPUSA-N. The full InChI is InChI=1S/C35H47N5O5/c1-35(2,3)45-34(43)40-30(20-11-12-21-38-33(42)44-24-25-14-5-4-6-15-25)32(41)37-23-13-22-36-31-26-16-7-9-18-28(26)39-29-19-10-8-17-27(29)31/h4-7,9,14-16,18,30H,8,10-13,17,19-24H2,1-3H3,(H,36,39)(H,37,41)(H,38,42)(H,40,43)/t30-/m0/s1.
What are the key properties of benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]hexyl]carbamate?
benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]hexyl]carbamate has a molecular weight of 617.79 g/mol, XLogP of 6.02, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]hexyl]carbamate is sourced from PubChem (CID 177378439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).