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

C37H51N5O5 — CID 177378441

IUPACbenzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]hexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C37H51N5O5/c1-37(2,3)47-36(45)42-32(22-12-15-25-40-35(44)46-26-27-16-6-4-7-17-27)34(43)39-24-14-5-13-23-38-33-28-18-8-10-20-30(28)41-31-21-11-9-19-29(31)33/h4,6-8,10,16-18,20,32H,5,9,11-15,19,21-26H2,1-3H3,(H,38,41)(H,39,43)(H,40,44)(H,42,45)/t32-/m0/s1
InChIKeyTWTLNZKCLALQCX-YTTGMZPUSA-N
MW645.85 g/mol
LogP6.80
Rot. Bonds16

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

benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]hexyl]carbamate (PubChem CID 177378441) has the molecular formula C37H51N5O5 and a molecular weight of 645.85 g/mol. Its IUPAC name is benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]hexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]hexyl]carbamate
PubChem CID177378441
Molecular FormulaC37H51N5O5
Molecular Weight645.85 g/mol
Exact Mass645.39
IUPAC Namebenzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]hexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C37H51N5O5/c1-37(2,3)47-36(45)42-32(22-12-15-25-40-35(44)46-26-27-16-6-4-7-17-27)34(43)39-24-14-5-13-23-38-33-28-18-8-10-20-30(28)41-31-21-11-9-19-29(31)33/h4,6-8,10,16-18,20,32H,5,9,11-15,19,21-26H2,1-3H3,(H,38,41)(H,39,43)(H,40,44)(H,42,45)/t32-/m0/s1
InChIKeyTWTLNZKCLALQCX-YTTGMZPUSA-N
XLogP6.80
TPSA130.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.85
LogP ≤ 56.80
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-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]hexyl]carbamate?
The IUPAC name of benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]hexyl]carbamate (CID 177378441) is benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]hexyl]carbamate.
What is the SMILES notation for benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]hexyl]carbamate?
The canonical SMILES for benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]hexyl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NCCCCCNc1c2c(nc3ccccc13)CCCC2.
What is the InChIKey of benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]hexyl]carbamate?
The InChIKey is TWTLNZKCLALQCX-YTTGMZPUSA-N. The full InChI is InChI=1S/C37H51N5O5/c1-37(2,3)47-36(45)42-32(22-12-15-25-40-35(44)46-26-27-16-6-4-7-17-27)34(43)39-24-14-5-13-23-38-33-28-18-8-10-20-30(28)41-31-21-11-9-19-29(31)33/h4,6-8,10,16-18,20,32H,5,9,11-15,19,21-26H2,1-3H3,(H,38,41)(H,39,43)(H,40,44)(H,42,45)/t32-/m0/s1.
What are the key properties of benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]hexyl]carbamate?
benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]hexyl]carbamate has a molecular weight of 645.85 g/mol, XLogP of 6.80, 16 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-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]hexyl]carbamate is sourced from PubChem (CID 177378441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).