tert-butyl N-[1-[18-fluoro-22-[methyl(2-pyridin-2-ylethyl)carbamoyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]carbamate

C39H36FN5O6 — CID 58744852

IUPACtert-butyl N-[1-[18-fluoro-22-[methyl(2-pyridin-2-ylethyl)carbamoyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]carbamate
SMILESCN(CCc1ccccn1)C(=O)c1cn2c3c(c(N4CCC(NC(=O)OC(C)(C)C)C4)c(F)cc3c1=O)Oc1cc3c(cc1-2)oc1ccccc13
InChIInChI=1S/C39H36FN5O6/c1-39(2,3)51-38(48)42-23-13-16-44(20-23)34-28(40)17-26-33-36(34)50-32-18-25-24-10-5-6-11-30(24)49-31(25)19-29(32)45(33)21-27(35(26)46)37(47)43(4)15-12-22-9-7-8-14-41-22/h5-11,14,17-19,21,23H,12-13,15-16,20H2,1-4H3,(H,42,48)
InChIKeyJCNVDBIXDOFUSE-UHFFFAOYSA-N
MW689.74 g/mol
LogP6.95
Rot. Bonds6

About tert-butyl N-[1-[18-fluoro-22-[methyl(2-pyridin-2-ylethyl)carbamoyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[18-fluoro-22-[methyl(2-pyridin-2-ylethyl)carbamoyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]carbamate (PubChem CID 58744852) has the molecular formula C39H36FN5O6 and a molecular weight of 689.74 g/mol. Its IUPAC name is tert-butyl N-[1-[18-fluoro-22-[methyl(2-pyridin-2-ylethyl)carbamoyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[18-fluoro-22-[methyl(2-pyridin-2-ylethyl)carbamoyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]carbamate
PubChem CID58744852
Molecular FormulaC39H36FN5O6
Molecular Weight689.74 g/mol
Exact Mass689.26
IUPAC Nametert-butyl N-[1-[18-fluoro-22-[methyl(2-pyridin-2-ylethyl)carbamoyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]carbamate
SMILESCN(CCc1ccccn1)C(=O)c1cn2c3c(c(N4CCC(NC(=O)OC(C)(C)C)C4)c(F)cc3c1=O)Oc1cc3c(cc1-2)oc1ccccc13
InChIInChI=1S/C39H36FN5O6/c1-39(2,3)51-38(48)42-23-13-16-44(20-23)34-28(40)17-26-33-36(34)50-32-18-25-24-10-5-6-11-30(24)49-31(25)19-29(32)45(33)21-27(35(26)46)37(47)43(4)15-12-22-9-7-8-14-41-22/h5-11,14,17-19,21,23H,12-13,15-16,20H2,1-4H3,(H,42,48)
InChIKeyJCNVDBIXDOFUSE-UHFFFAOYSA-N
XLogP6.95
TPSA119.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.74
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[1-[18-fluoro-22-[methyl(2-pyridin-2-ylethyl)carbamoyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[18-fluoro-22-[methyl(2-pyridin-2-ylethyl)carbamoyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[18-fluoro-22-[methyl(2-pyridin-2-ylethyl)carbamoyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]carbamate (CID 58744852) is tert-butyl N-[1-[18-fluoro-22-[methyl(2-pyridin-2-ylethyl)carbamoyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[18-fluoro-22-[methyl(2-pyridin-2-ylethyl)carbamoyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[18-fluoro-22-[methyl(2-pyridin-2-ylethyl)carbamoyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]carbamate is CN(CCc1ccccn1)C(=O)c1cn2c3c(c(N4CCC(NC(=O)OC(C)(C)C)C4)c(F)cc3c1=O)Oc1cc3c(cc1-2)oc1ccccc13.
What is the InChIKey of tert-butyl N-[1-[18-fluoro-22-[methyl(2-pyridin-2-ylethyl)carbamoyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is JCNVDBIXDOFUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36FN5O6/c1-39(2,3)51-38(48)42-23-13-16-44(20-23)34-28(40)17-26-33-36(34)50-32-18-25-24-10-5-6-11-30(24)49-31(25)19-29(32)45(33)21-27(35(26)46)37(47)43(4)15-12-22-9-7-8-14-41-22/h5-11,14,17-19,21,23H,12-13,15-16,20H2,1-4H3,(H,42,48).
What are the key properties of tert-butyl N-[1-[18-fluoro-22-[methyl(2-pyridin-2-ylethyl)carbamoyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[18-fluoro-22-[methyl(2-pyridin-2-ylethyl)carbamoyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 689.74 g/mol, XLogP of 6.95, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[18-fluoro-22-[methyl(2-pyridin-2-ylethyl)carbamoyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 58744852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).