benzyl 4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]benzoate

C43H39N5O4 — CID 67503647

IUPACbenzyl 4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]benzoate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-c3c(-c4ccc(C(=O)OCc5ccccc5)cc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1
InChIInChI=1S/C43H39N5O4/c1-42(2,3)52-41(50)47-43(24-10-25-43)32-22-20-30(21-23-32)37-36(29-16-18-31(19-17-29)40(49)51-27-28-11-5-4-6-12-28)46-39-33-13-7-8-14-34(33)45-38-35(48(37)39)15-9-26-44-38/h4-9,11-23,26H,10,24-25,27H2,1-3H3,(H,44,45)(H,47,50)
InChIKeyKUFVWERPZHIZNG-UHFFFAOYSA-N
MW689.82 g/mol
LogP9.59
Rot. Bonds7

About benzyl 4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]benzoate

benzyl 4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]benzoate (PubChem CID 67503647) has the molecular formula C43H39N5O4 and a molecular weight of 689.82 g/mol. Its IUPAC name is benzyl 4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]benzoate.

Molecular Properties

Compound Namebenzyl 4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]benzoate
PubChem CID67503647
Molecular FormulaC43H39N5O4
Molecular Weight689.82 g/mol
Exact Mass689.30
IUPAC Namebenzyl 4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]benzoate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-c3c(-c4ccc(C(=O)OCc5ccccc5)cc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1
InChIInChI=1S/C43H39N5O4/c1-42(2,3)52-41(50)47-43(24-10-25-43)32-22-20-30(21-23-32)37-36(29-16-18-31(19-17-29)40(49)51-27-28-11-5-4-6-12-28)46-39-33-13-7-8-14-34(33)45-38-35(48(37)39)15-9-26-44-38/h4-9,11-23,26H,10,24-25,27H2,1-3H3,(H,44,45)(H,47,50)
InChIKeyKUFVWERPZHIZNG-UHFFFAOYSA-N
XLogP9.59
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.82
LogP ≤ 59.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze benzyl 4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]benzoate?
The IUPAC name of benzyl 4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]benzoate (CID 67503647) is benzyl 4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]benzoate.
What is the SMILES notation for benzyl 4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]benzoate?
The canonical SMILES for benzyl 4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]benzoate is CC(C)(C)OC(=O)NC1(c2ccc(-c3c(-c4ccc(C(=O)OCc5ccccc5)cc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1.
What is the InChIKey of benzyl 4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]benzoate?
The InChIKey is KUFVWERPZHIZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39N5O4/c1-42(2,3)52-41(50)47-43(24-10-25-43)32-22-20-30(21-23-32)37-36(29-16-18-31(19-17-29)40(49)51-27-28-11-5-4-6-12-28)46-39-33-13-7-8-14-34(33)45-38-35(48(37)39)15-9-26-44-38/h4-9,11-23,26H,10,24-25,27H2,1-3H3,(H,44,45)(H,47,50).
What are the key properties of benzyl 4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]benzoate?
benzyl 4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]benzoate has a molecular weight of 689.82 g/mol, XLogP of 9.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]benzoate is sourced from PubChem (CID 67503647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).