tert-butyl N-[1-[4-[4-[4-(cyclopropanecarbonylamino)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate

C39H38N6O3 — CID 69087703

IUPACtert-butyl N-[1-[4-[4-[4-(cyclopropanecarbonylamino)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-c3c(-c4ccc(NC(=O)C5CC5)cc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1
InChIInChI=1S/C39H38N6O3/c1-38(2,3)48-37(47)44-39(21-7-22-39)27-17-13-25(14-18-27)33-32(24-15-19-28(20-16-24)41-36(46)26-11-12-26)43-35-29-8-4-5-9-30(29)42-34-31(45(33)35)10-6-23-40-34/h4-6,8-10,13-20,23,26H,7,11-12,21-22H2,1-3H3,(H,40,42)(H,41,46)(H,44,47)
InChIKeyJJKUDWAEACTEDY-UHFFFAOYSA-N
MW638.77 g/mol
LogP8.58
Rot. Bonds6

About tert-butyl N-[1-[4-[4-[4-(cyclopropanecarbonylamino)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate

tert-butyl N-[1-[4-[4-[4-(cyclopropanecarbonylamino)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate (PubChem CID 69087703) has the molecular formula C39H38N6O3 and a molecular weight of 638.77 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[4-[4-(cyclopropanecarbonylamino)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[4-[4-(cyclopropanecarbonylamino)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate
PubChem CID69087703
Molecular FormulaC39H38N6O3
Molecular Weight638.77 g/mol
Exact Mass638.30
IUPAC Nametert-butyl N-[1-[4-[4-[4-(cyclopropanecarbonylamino)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-c3c(-c4ccc(NC(=O)C5CC5)cc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1
InChIInChI=1S/C39H38N6O3/c1-38(2,3)48-37(47)44-39(21-7-22-39)27-17-13-25(14-18-27)33-32(24-15-19-28(20-16-24)41-36(46)26-11-12-26)43-35-29-8-4-5-9-30(29)42-34-31(45(33)35)10-6-23-40-34/h4-6,8-10,13-20,23,26H,7,11-12,21-22H2,1-3H3,(H,40,42)(H,41,46)(H,44,47)
InChIKeyJJKUDWAEACTEDY-UHFFFAOYSA-N
XLogP8.58
TPSA110.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.77
LogP ≤ 58.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[1-[4-[4-[4-(cyclopropanecarbonylamino)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[4-[4-(cyclopropanecarbonylamino)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[4-[4-(cyclopropanecarbonylamino)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate (CID 69087703) is tert-butyl N-[1-[4-[4-[4-(cyclopropanecarbonylamino)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[4-[4-(cyclopropanecarbonylamino)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[4-[4-(cyclopropanecarbonylamino)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1(c2ccc(-c3c(-c4ccc(NC(=O)C5CC5)cc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1.
What is the InChIKey of tert-butyl N-[1-[4-[4-[4-(cyclopropanecarbonylamino)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate?
The InChIKey is JJKUDWAEACTEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N6O3/c1-38(2,3)48-37(47)44-39(21-7-22-39)27-17-13-25(14-18-27)33-32(24-15-19-28(20-16-24)41-36(46)26-11-12-26)43-35-29-8-4-5-9-30(29)42-34-31(45(33)35)10-6-23-40-34/h4-6,8-10,13-20,23,26H,7,11-12,21-22H2,1-3H3,(H,40,42)(H,41,46)(H,44,47).
What are the key properties of tert-butyl N-[1-[4-[4-[4-(cyclopropanecarbonylamino)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate?
tert-butyl N-[1-[4-[4-[4-(cyclopropanecarbonylamino)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate has a molecular weight of 638.77 g/mol, XLogP of 8.58, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[4-[4-(cyclopropanecarbonylamino)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 69087703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).