(1S,9R,16S,19S)-16-amino-19-tert-butyl-4-fluoro-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-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-17-one

C29H28FN5O5 — CID 134953064

IUPAC(1S,9R,16S,19S)-16-amino-19-tert-butyl-4-fluoro-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-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-17-one
SMILESCC(C)(C)[C@@H]1NC(=O)[C@@H](N)Cc2ccc3c(c2)[C@@]2(c4cc(F)ccc4N[C@@H]2O3)c2oc1nc2-c1nc(CO)co1
InChIInChI=1S/C29H28FN5O5/c1-28(2,3)22-26-34-21(25-32-15(11-36)12-38-25)23(40-26)29-16-10-14(30)5-6-19(16)33-27(29)39-20-7-4-13(8-17(20)29)9-18(31)24(37)35-22/h4-8,10,12,18,22,27,33,36H,9,11,31H2,1-3H3,(H,35,37)/t18-,22+,27+,29-/m0/s1
InChIKeyKLQOJMPKXJNSII-SFCWSMPRSA-N
MW545.57 g/mol
LogP3.53
Rot. Bonds2

About (1S,9R,16S,19S)-16-amino-19-tert-butyl-4-fluoro-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-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-17-one

(1S,9R,16S,19S)-16-amino-19-tert-butyl-4-fluoro-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-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-17-one (PubChem CID 134953064) has the molecular formula C29H28FN5O5 and a molecular weight of 545.57 g/mol. Its IUPAC name is (1S,9R,16S,19S)-16-amino-19-tert-butyl-4-fluoro-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-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-17-one.

Molecular Properties

Compound Name(1S,9R,16S,19S)-16-amino-19-tert-butyl-4-fluoro-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-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-17-one
PubChem CID134953064
Molecular FormulaC29H28FN5O5
Molecular Weight545.57 g/mol
Exact Mass545.21
IUPAC Name(1S,9R,16S,19S)-16-amino-19-tert-butyl-4-fluoro-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-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-17-one
SMILESCC(C)(C)[C@@H]1NC(=O)[C@@H](N)Cc2ccc3c(c2)[C@@]2(c4cc(F)ccc4N[C@@H]2O3)c2oc1nc2-c1nc(CO)co1
InChIInChI=1S/C29H28FN5O5/c1-28(2,3)22-26-34-21(25-32-15(11-36)12-38-25)23(40-26)29-16-10-14(30)5-6-19(16)33-27(29)39-20-7-4-13(8-17(20)29)9-18(31)24(37)35-22/h4-8,10,12,18,22,27,33,36H,9,11,31H2,1-3H3,(H,35,37)/t18-,22+,27+,29-/m0/s1
InChIKeyKLQOJMPKXJNSII-SFCWSMPRSA-N
XLogP3.53
TPSA148.67 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.57
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (1S,9R,16S,19S)-16-amino-19-tert-butyl-4-fluoro-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-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-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,16S,19S)-16-amino-19-tert-butyl-4-fluoro-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-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-17-one?
The IUPAC name of (1S,9R,16S,19S)-16-amino-19-tert-butyl-4-fluoro-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-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-17-one (CID 134953064) is (1S,9R,16S,19S)-16-amino-19-tert-butyl-4-fluoro-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-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-17-one.
What is the SMILES notation for (1S,9R,16S,19S)-16-amino-19-tert-butyl-4-fluoro-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-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-17-one?
The canonical SMILES for (1S,9R,16S,19S)-16-amino-19-tert-butyl-4-fluoro-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-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-17-one is CC(C)(C)[C@@H]1NC(=O)[C@@H](N)Cc2ccc3c(c2)[C@@]2(c4cc(F)ccc4N[C@@H]2O3)c2oc1nc2-c1nc(CO)co1.
What is the InChIKey of (1S,9R,16S,19S)-16-amino-19-tert-butyl-4-fluoro-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-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-17-one?
The InChIKey is KLQOJMPKXJNSII-SFCWSMPRSA-N. The full InChI is InChI=1S/C29H28FN5O5/c1-28(2,3)22-26-34-21(25-32-15(11-36)12-38-25)23(40-26)29-16-10-14(30)5-6-19(16)33-27(29)39-20-7-4-13(8-17(20)29)9-18(31)24(37)35-22/h4-8,10,12,18,22,27,33,36H,9,11,31H2,1-3H3,(H,35,37)/t18-,22+,27+,29-/m0/s1.
What are the key properties of (1S,9R,16S,19S)-16-amino-19-tert-butyl-4-fluoro-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-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-17-one?
(1S,9R,16S,19S)-16-amino-19-tert-butyl-4-fluoro-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-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-17-one has a molecular weight of 545.57 g/mol, XLogP of 3.53, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,16S,19S)-16-amino-19-tert-butyl-4-fluoro-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-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-17-one is sourced from PubChem (CID 134953064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).