tert-butyl N-[N'-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]acridin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C35H47N7O8 — CID 135455010

IUPACtert-butyl N-[N'-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]acridin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=Nc1ccc2cc3ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc3nc2c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C35H47N7O8/c1-32(2,3)47-28(43)39-26(40-29(44)48-33(4,5)6)36-22-15-13-20-17-21-14-16-23(19-25(21)38-24(20)18-22)37-27(41-30(45)49-34(7,8)9)42-31(46)50-35(10,11)12/h13-19H,1-12H3,(H2,36,39,40,43,44)(H2,37,41,42,45,46)
InChIKeyBPFXWZSUKGHAQK-UHFFFAOYSA-N
MW693.80 g/mol
LogP7.46
Rot. Bonds2

About tert-butyl N-[N'-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]acridin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[N'-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]acridin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 135455010) has the molecular formula C35H47N7O8 and a molecular weight of 693.80 g/mol. Its IUPAC name is tert-butyl N-[N'-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]acridin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]acridin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID135455010
Molecular FormulaC35H47N7O8
Molecular Weight693.80 g/mol
Exact Mass693.35
IUPAC Nametert-butyl N-[N'-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]acridin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=Nc1ccc2cc3ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc3nc2c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C35H47N7O8/c1-32(2,3)47-28(43)39-26(40-29(44)48-33(4,5)6)36-22-15-13-20-17-21-14-16-23(19-25(21)38-24(20)18-22)37-27(41-30(45)49-34(7,8)9)42-31(46)50-35(10,11)12/h13-19H,1-12H3,(H2,36,39,40,43,44)(H2,37,41,42,45,46)
InChIKeyBPFXWZSUKGHAQK-UHFFFAOYSA-N
XLogP7.46
TPSA190.93 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500693.80
LogP ≤ 57.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]acridin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N'-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]acridin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 135455010) is tert-butyl N-[N'-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]acridin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]acridin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]acridin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CC(C)(C)OC(=O)NC(=Nc1ccc2cc3ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc3nc2c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N'-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]acridin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is BPFXWZSUKGHAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N7O8/c1-32(2,3)47-28(43)39-26(40-29(44)48-33(4,5)6)36-22-15-13-20-17-21-14-16-23(19-25(21)38-24(20)18-22)37-27(41-30(45)49-34(7,8)9)42-31(46)50-35(10,11)12/h13-19H,1-12H3,(H2,36,39,40,43,44)(H2,37,41,42,45,46).
What are the key properties of tert-butyl N-[N'-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]acridin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-[N'-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]acridin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 693.80 g/mol, XLogP of 7.46, 2 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]acridin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 135455010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).