tert-butyl N-[1-methyl-5-[[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]carbamoyl]pyrrol-3-yl]carbamate

C33H33N7O5 — CID 46906608

IUPACtert-butyl N-[1-methyl-5-[[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]carbamoyl]pyrrol-3-yl]carbamate
SMILESCn1cc(NC(=O)c2cc(NC(=O)OC(C)(C)C)cn2C)cc1C(=O)NCCn1nc2c3c(cccc31)C(=O)c1ccccc1-2
InChIInChI=1S/C33H33N7O5/c1-33(2,3)45-32(44)36-20-16-26(39(5)18-20)31(43)35-19-15-25(38(4)17-19)30(42)34-13-14-40-24-12-8-11-23-27(24)28(37-40)21-9-6-7-10-22(21)29(23)41/h6-12,15-18H,13-14H2,1-5H3,(H,34,42)(H,35,43)(H,36,44)
InChIKeyOSUZIMATIYJSMT-UHFFFAOYSA-N
MW607.67 g/mol
LogP4.95
Rot. Bonds7

About tert-butyl N-[1-methyl-5-[[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]carbamoyl]pyrrol-3-yl]carbamate

tert-butyl N-[1-methyl-5-[[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]carbamoyl]pyrrol-3-yl]carbamate (PubChem CID 46906608) has the molecular formula C33H33N7O5 and a molecular weight of 607.67 g/mol. Its IUPAC name is tert-butyl N-[1-methyl-5-[[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]carbamoyl]pyrrol-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-methyl-5-[[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]carbamoyl]pyrrol-3-yl]carbamate
PubChem CID46906608
Molecular FormulaC33H33N7O5
Molecular Weight607.67 g/mol
Exact Mass607.25
IUPAC Nametert-butyl N-[1-methyl-5-[[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]carbamoyl]pyrrol-3-yl]carbamate
SMILESCn1cc(NC(=O)c2cc(NC(=O)OC(C)(C)C)cn2C)cc1C(=O)NCCn1nc2c3c(cccc31)C(=O)c1ccccc1-2
InChIInChI=1S/C33H33N7O5/c1-33(2,3)45-32(44)36-20-16-26(39(5)18-20)31(43)35-19-15-25(38(4)17-19)30(42)34-13-14-40-24-12-8-11-23-27(24)28(37-40)21-9-6-7-10-22(21)29(23)41/h6-12,15-18H,13-14H2,1-5H3,(H,34,42)(H,35,43)(H,36,44)
InChIKeyOSUZIMATIYJSMT-UHFFFAOYSA-N
XLogP4.95
TPSA141.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.67
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[1-methyl-5-[[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]carbamoyl]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-[[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]carbamoyl]pyrrol-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-methyl-5-[[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]carbamoyl]pyrrol-3-yl]carbamate (CID 46906608) is tert-butyl N-[1-methyl-5-[[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]carbamoyl]pyrrol-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-methyl-5-[[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]carbamoyl]pyrrol-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-methyl-5-[[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]carbamoyl]pyrrol-3-yl]carbamate is Cn1cc(NC(=O)c2cc(NC(=O)OC(C)(C)C)cn2C)cc1C(=O)NCCn1nc2c3c(cccc31)C(=O)c1ccccc1-2.
What is the InChIKey of tert-butyl N-[1-methyl-5-[[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]carbamoyl]pyrrol-3-yl]carbamate?
The InChIKey is OSUZIMATIYJSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N7O5/c1-33(2,3)45-32(44)36-20-16-26(39(5)18-20)31(43)35-19-15-25(38(4)17-19)30(42)34-13-14-40-24-12-8-11-23-27(24)28(37-40)21-9-6-7-10-22(21)29(23)41/h6-12,15-18H,13-14H2,1-5H3,(H,34,42)(H,35,43)(H,36,44).
What are the key properties of tert-butyl N-[1-methyl-5-[[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]carbamoyl]pyrrol-3-yl]carbamate?
tert-butyl N-[1-methyl-5-[[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]carbamoyl]pyrrol-3-yl]carbamate has a molecular weight of 607.67 g/mol, XLogP of 4.95, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-methyl-5-[[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]carbamoyl]pyrrol-3-yl]carbamate is sourced from PubChem (CID 46906608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).