tert-butyl N-[1-methyl-5-[2-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)ethylcarbamoyl]pyrrol-3-yl]carbamate

C27H27N5O4 — CID 46907287

IUPACtert-butyl N-[1-methyl-5-[2-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)ethylcarbamoyl]pyrrol-3-yl]carbamate
SMILESCn1cc(NC(=O)OC(C)(C)C)cc1C(=O)NCCn1nc2c3c(cccc31)C(=O)c1ccccc1-2
InChIInChI=1S/C27H27N5O4/c1-27(2,3)36-26(35)29-16-14-21(31(4)15-16)25(34)28-12-13-32-20-11-7-10-19-22(20)23(30-32)17-8-5-6-9-18(17)24(19)33/h5-11,14-15H,12-13H2,1-4H3,(H,28,34)(H,29,35)
InChIKeyWZJHSODVCNAMIB-UHFFFAOYSA-N
MW485.54 g/mol
LogP4.36
Rot. Bonds5

About tert-butyl N-[1-methyl-5-[2-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)ethylcarbamoyl]pyrrol-3-yl]carbamate

tert-butyl N-[1-methyl-5-[2-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)ethylcarbamoyl]pyrrol-3-yl]carbamate (PubChem CID 46907287) has the molecular formula C27H27N5O4 and a molecular weight of 485.54 g/mol. Its IUPAC name is tert-butyl N-[1-methyl-5-[2-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)ethylcarbamoyl]pyrrol-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-methyl-5-[2-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)ethylcarbamoyl]pyrrol-3-yl]carbamate
PubChem CID46907287
Molecular FormulaC27H27N5O4
Molecular Weight485.54 g/mol
Exact Mass485.21
IUPAC Nametert-butyl N-[1-methyl-5-[2-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)ethylcarbamoyl]pyrrol-3-yl]carbamate
SMILESCn1cc(NC(=O)OC(C)(C)C)cc1C(=O)NCCn1nc2c3c(cccc31)C(=O)c1ccccc1-2
InChIInChI=1S/C27H27N5O4/c1-27(2,3)36-26(35)29-16-14-21(31(4)15-16)25(34)28-12-13-32-20-11-7-10-19-22(20)23(30-32)17-8-5-6-9-18(17)24(19)33/h5-11,14-15H,12-13H2,1-4H3,(H,28,34)(H,29,35)
InChIKeyWZJHSODVCNAMIB-UHFFFAOYSA-N
XLogP4.36
TPSA107.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[1-methyl-5-[2-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)ethylcarbamoyl]pyrrol-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-methyl-5-[2-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)ethylcarbamoyl]pyrrol-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-methyl-5-[2-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)ethylcarbamoyl]pyrrol-3-yl]carbamate (CID 46907287) is tert-butyl N-[1-methyl-5-[2-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)ethylcarbamoyl]pyrrol-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-methyl-5-[2-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)ethylcarbamoyl]pyrrol-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-methyl-5-[2-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)ethylcarbamoyl]pyrrol-3-yl]carbamate is Cn1cc(NC(=O)OC(C)(C)C)cc1C(=O)NCCn1nc2c3c(cccc31)C(=O)c1ccccc1-2.
What is the InChIKey of tert-butyl N-[1-methyl-5-[2-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)ethylcarbamoyl]pyrrol-3-yl]carbamate?
The InChIKey is WZJHSODVCNAMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O4/c1-27(2,3)36-26(35)29-16-14-21(31(4)15-16)25(34)28-12-13-32-20-11-7-10-19-22(20)23(30-32)17-8-5-6-9-18(17)24(19)33/h5-11,14-15H,12-13H2,1-4H3,(H,28,34)(H,29,35).
What are the key properties of tert-butyl N-[1-methyl-5-[2-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)ethylcarbamoyl]pyrrol-3-yl]carbamate?
tert-butyl N-[1-methyl-5-[2-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)ethylcarbamoyl]pyrrol-3-yl]carbamate has a molecular weight of 485.54 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-methyl-5-[2-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)ethylcarbamoyl]pyrrol-3-yl]carbamate is sourced from PubChem (CID 46907287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).