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]benzoic acid

C36H33N5O4 — CID 67503442

IUPAC4-[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]benzoic acid
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-c3c(-c4ccc(C(=O)O)cc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1
InChIInChI=1S/C36H33N5O4/c1-35(2,3)45-34(44)40-36(19-7-20-36)25-17-15-23(16-18-25)30-29(22-11-13-24(14-12-22)33(42)43)39-32-26-8-4-5-9-27(26)38-31-28(41(30)32)10-6-21-37-31/h4-6,8-18,21H,7,19-20H2,1-3H3,(H,37,38)(H,40,44)(H,42,43)
InChIKeyTVINSZSTNUBLTC-UHFFFAOYSA-N
MW599.69 g/mol
LogP7.93
Rot. Bonds5

About 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]benzoic acid

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]benzoic acid (PubChem CID 67503442) has the molecular formula C36H33N5O4 and a molecular weight of 599.69 g/mol. Its IUPAC name is 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]benzoic acid.

Molecular Properties

Compound Name4-[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]benzoic acid
PubChem CID67503442
Molecular FormulaC36H33N5O4
Molecular Weight599.69 g/mol
Exact Mass599.25
IUPAC Name4-[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]benzoic acid
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-c3c(-c4ccc(C(=O)O)cc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1
InChIInChI=1S/C36H33N5O4/c1-35(2,3)45-34(44)40-36(19-7-20-36)25-17-15-23(16-18-25)30-29(22-11-13-24(14-12-22)33(42)43)39-32-26-8-4-5-9-27(26)38-31-28(41(30)32)10-6-21-37-31/h4-6,8-18,21H,7,19-20H2,1-3H3,(H,37,38)(H,40,44)(H,42,43)
InChIKeyTVINSZSTNUBLTC-UHFFFAOYSA-N
XLogP7.93
TPSA118.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.69
LogP ≤ 57.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]benzoic acid?
The IUPAC name of 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]benzoic acid (CID 67503442) is 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]benzoic acid.
What is the SMILES notation for 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]benzoic acid?
The canonical SMILES for 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]benzoic acid is CC(C)(C)OC(=O)NC1(c2ccc(-c3c(-c4ccc(C(=O)O)cc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1.
What is the InChIKey of 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]benzoic acid?
The InChIKey is TVINSZSTNUBLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N5O4/c1-35(2,3)45-34(44)40-36(19-7-20-36)25-17-15-23(16-18-25)30-29(22-11-13-24(14-12-22)33(42)43)39-32-26-8-4-5-9-27(26)38-31-28(41(30)32)10-6-21-37-31/h4-6,8-18,21H,7,19-20H2,1-3H3,(H,37,38)(H,40,44)(H,42,43).
What are the key properties of 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]benzoic acid?
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]benzoic acid has a molecular weight of 599.69 g/mol, XLogP of 7.93, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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]benzoic acid is sourced from PubChem (CID 67503442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).