benzyl N-[(1S,9R,16S,19S)-19-tert-butyl-4-fluoro-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]carbamate

C37H34FN5O7 — CID 134953065

IUPACbenzyl N-[(1S,9R,16S,19S)-19-tert-butyl-4-fluoro-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]carbamate
SMILESCC(C)(C)[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2ccc3c(c2)[C@@]2(c4cc(F)ccc4N[C@@H]2O3)c2oc1nc2-c1nc(CO)co1
InChIInChI=1S/C37H34FN5O7/c1-36(2,3)29-33-42-28(32-39-22(16-44)18-47-32)30(50-33)37-23-15-21(38)10-11-25(23)40-34(37)49-27-12-9-20(13-24(27)37)14-26(31(45)43-29)41-35(46)48-17-19-7-5-4-6-8-19/h4-13,15,18,26,29,34,40,44H,14,16-17H2,1-3H3,(H,41,46)(H,43,45)/t26-,29+,34+,37-/m0/s1
InChIKeyCJPDBLAQMMTSHU-SNYVOFAQSA-N
MW679.71 g/mol
LogP5.49
Rot. Bonds5

About benzyl N-[(1S,9R,16S,19S)-19-tert-butyl-4-fluoro-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]carbamate

benzyl N-[(1S,9R,16S,19S)-19-tert-butyl-4-fluoro-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]carbamate (PubChem CID 134953065) has the molecular formula C37H34FN5O7 and a molecular weight of 679.71 g/mol. Its IUPAC name is benzyl N-[(1S,9R,16S,19S)-19-tert-butyl-4-fluoro-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S,9R,16S,19S)-19-tert-butyl-4-fluoro-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]carbamate
PubChem CID134953065
Molecular FormulaC37H34FN5O7
Molecular Weight679.71 g/mol
Exact Mass679.24
IUPAC Namebenzyl N-[(1S,9R,16S,19S)-19-tert-butyl-4-fluoro-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]carbamate
SMILESCC(C)(C)[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2ccc3c(c2)[C@@]2(c4cc(F)ccc4N[C@@H]2O3)c2oc1nc2-c1nc(CO)co1
InChIInChI=1S/C37H34FN5O7/c1-36(2,3)29-33-42-28(32-39-22(16-44)18-47-32)30(50-33)37-23-15-21(38)10-11-25(23)40-34(37)49-27-12-9-20(13-24(27)37)14-26(31(45)43-29)41-35(46)48-17-19-7-5-4-6-8-19/h4-13,15,18,26,29,34,40,44H,14,16-17H2,1-3H3,(H,41,46)(H,43,45)/t26-,29+,34+,37-/m0/s1
InChIKeyCJPDBLAQMMTSHU-SNYVOFAQSA-N
XLogP5.49
TPSA160.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.71
LogP ≤ 55.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze benzyl N-[(1S,9R,16S,19S)-19-tert-butyl-4-fluoro-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,9R,16S,19S)-19-tert-butyl-4-fluoro-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]carbamate?
The IUPAC name of benzyl N-[(1S,9R,16S,19S)-19-tert-butyl-4-fluoro-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]carbamate (CID 134953065) is benzyl N-[(1S,9R,16S,19S)-19-tert-butyl-4-fluoro-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]carbamate.
What is the SMILES notation for benzyl N-[(1S,9R,16S,19S)-19-tert-butyl-4-fluoro-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]carbamate?
The canonical SMILES for benzyl N-[(1S,9R,16S,19S)-19-tert-butyl-4-fluoro-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]carbamate is CC(C)(C)[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2ccc3c(c2)[C@@]2(c4cc(F)ccc4N[C@@H]2O3)c2oc1nc2-c1nc(CO)co1.
What is the InChIKey of benzyl N-[(1S,9R,16S,19S)-19-tert-butyl-4-fluoro-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]carbamate?
The InChIKey is CJPDBLAQMMTSHU-SNYVOFAQSA-N. The full InChI is InChI=1S/C37H34FN5O7/c1-36(2,3)29-33-42-28(32-39-22(16-44)18-47-32)30(50-33)37-23-15-21(38)10-11-25(23)40-34(37)49-27-12-9-20(13-24(27)37)14-26(31(45)43-29)41-35(46)48-17-19-7-5-4-6-8-19/h4-13,15,18,26,29,34,40,44H,14,16-17H2,1-3H3,(H,41,46)(H,43,45)/t26-,29+,34+,37-/m0/s1.
What are the key properties of benzyl N-[(1S,9R,16S,19S)-19-tert-butyl-4-fluoro-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]carbamate?
benzyl N-[(1S,9R,16S,19S)-19-tert-butyl-4-fluoro-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]carbamate has a molecular weight of 679.71 g/mol, XLogP of 5.49, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S,9R,16S,19S)-19-tert-butyl-4-fluoro-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]carbamate is sourced from PubChem (CID 134953065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).