(2S)-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]-2-hydroxy-3-methylbutanamide

C34H36FN5O7 — CID 66575323

IUPAC(2S)-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]-2-hydroxy-3-methylbutanamide
SMILESCC(C)[C@H](O)C(=O)N[C@H]1Cc2ccc3c(c2)[C@@]2(c4cc(F)ccc4N[C@@H]2O3)c2oc(nc2-c2nc(CO)co2)[C@H](C(C)(C)C)NC1=O
InChIInChI=1S/C34H36FN5O7/c1-15(2)25(42)29(44)37-22-11-16-6-9-23-20(10-16)34(19-12-17(35)7-8-21(19)38-32(34)46-23)27-24(30-36-18(13-41)14-45-30)39-31(47-27)26(33(3,4)5)40-28(22)43/h6-10,12,14-15,22,25-26,32,38,41-42H,11,13H2,1-5H3,(H,37,44)(H,40,43)/t22-,25-,26+,32+,34-/m0/s1
InChIKeyASKSNRMVOUTNLC-UQGRYWQXSA-N
MW645.69 g/mol
LogP3.70
Rot. Bonds5

About (2S)-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]-2-hydroxy-3-methylbutanamide

(2S)-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]-2-hydroxy-3-methylbutanamide (PubChem CID 66575323) has the molecular formula C34H36FN5O7 and a molecular weight of 645.69 g/mol. Its IUPAC name is (2S)-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]-2-hydroxy-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-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]-2-hydroxy-3-methylbutanamide
PubChem CID66575323
Molecular FormulaC34H36FN5O7
Molecular Weight645.69 g/mol
Exact Mass645.26
IUPAC Name(2S)-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]-2-hydroxy-3-methylbutanamide
SMILESCC(C)[C@H](O)C(=O)N[C@H]1Cc2ccc3c(c2)[C@@]2(c4cc(F)ccc4N[C@@H]2O3)c2oc(nc2-c2nc(CO)co2)[C@H](C(C)(C)C)NC1=O
InChIInChI=1S/C34H36FN5O7/c1-15(2)25(42)29(44)37-22-11-16-6-9-23-20(10-16)34(19-12-17(35)7-8-21(19)38-32(34)46-23)27-24(30-36-18(13-41)14-45-30)39-31(47-27)26(33(3,4)5)40-28(22)43/h6-10,12,14-15,22,25-26,32,38,41-42H,11,13H2,1-5H3,(H,37,44)(H,40,43)/t22-,25-,26+,32+,34-/m0/s1
InChIKeyASKSNRMVOUTNLC-UQGRYWQXSA-N
XLogP3.70
TPSA171.98 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.69
LogP ≤ 53.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (2S)-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]-2-hydroxy-3-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-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]-2-hydroxy-3-methylbutanamide?
The IUPAC name of (2S)-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]-2-hydroxy-3-methylbutanamide (CID 66575323) is (2S)-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]-2-hydroxy-3-methylbutanamide.
What is the SMILES notation for (2S)-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]-2-hydroxy-3-methylbutanamide?
The canonical SMILES for (2S)-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]-2-hydroxy-3-methylbutanamide is CC(C)[C@H](O)C(=O)N[C@H]1Cc2ccc3c(c2)[C@@]2(c4cc(F)ccc4N[C@@H]2O3)c2oc(nc2-c2nc(CO)co2)[C@H](C(C)(C)C)NC1=O.
What is the InChIKey of (2S)-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]-2-hydroxy-3-methylbutanamide?
The InChIKey is ASKSNRMVOUTNLC-UQGRYWQXSA-N. The full InChI is InChI=1S/C34H36FN5O7/c1-15(2)25(42)29(44)37-22-11-16-6-9-23-20(10-16)34(19-12-17(35)7-8-21(19)38-32(34)46-23)27-24(30-36-18(13-41)14-45-30)39-31(47-27)26(33(3,4)5)40-28(22)43/h6-10,12,14-15,22,25-26,32,38,41-42H,11,13H2,1-5H3,(H,37,44)(H,40,43)/t22-,25-,26+,32+,34-/m0/s1.
What are the key properties of (2S)-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]-2-hydroxy-3-methylbutanamide?
(2S)-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]-2-hydroxy-3-methylbutanamide has a molecular weight of 645.69 g/mol, XLogP of 3.70, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-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]-2-hydroxy-3-methylbutanamide is sourced from PubChem (CID 66575323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).