(2S)-N-[(9R,16S,19S)-19-tert-butyl-22-(4-cyano-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-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-4-methylpentanamide

C35H36N6O6 — CID 70674410

IUPAC(2S)-N-[(9R,16S,19S)-19-tert-butyl-22-(4-cyano-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-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-4-methylpentanamide
SMILESCC(C)C[C@H](O)C(=O)N[C@H]1Cc2ccc3c(c2)C2(c4ccccc4N[C@@H]2O3)c2oc(nc2-c2nc(C#N)co2)[C@H](C(C)(C)C)NC1=O
InChIInChI=1S/C35H36N6O6/c1-17(2)12-24(42)30(44)38-23-14-18-10-11-25-21(13-18)35(20-8-6-7-9-22(20)39-33(35)46-25)28-26(31-37-19(15-36)16-45-31)40-32(47-28)27(34(3,4)5)41-29(23)43/h6-11,13,16-17,23-24,27,33,39,42H,12,14H2,1-5H3,(H,38,44)(H,41,43)/t23-,24-,27+,33+,35?/m0/s1
InChIKeyGXZUAAFEYXOKNC-WZQNEYHISA-N
MW636.71 g/mol
LogP4.33
Rot. Bonds5

About (2S)-N-[(9R,16S,19S)-19-tert-butyl-22-(4-cyano-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-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-4-methylpentanamide

(2S)-N-[(9R,16S,19S)-19-tert-butyl-22-(4-cyano-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-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-4-methylpentanamide (PubChem CID 70674410) has the molecular formula C35H36N6O6 and a molecular weight of 636.71 g/mol. Its IUPAC name is (2S)-N-[(9R,16S,19S)-19-tert-butyl-22-(4-cyano-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-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-[(9R,16S,19S)-19-tert-butyl-22-(4-cyano-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-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-4-methylpentanamide
PubChem CID70674410
Molecular FormulaC35H36N6O6
Molecular Weight636.71 g/mol
Exact Mass636.27
IUPAC Name(2S)-N-[(9R,16S,19S)-19-tert-butyl-22-(4-cyano-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-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-4-methylpentanamide
SMILESCC(C)C[C@H](O)C(=O)N[C@H]1Cc2ccc3c(c2)C2(c4ccccc4N[C@@H]2O3)c2oc(nc2-c2nc(C#N)co2)[C@H](C(C)(C)C)NC1=O
InChIInChI=1S/C35H36N6O6/c1-17(2)12-24(42)30(44)38-23-14-18-10-11-25-21(13-18)35(20-8-6-7-9-22(20)39-33(35)46-25)28-26(31-37-19(15-36)16-45-31)40-32(47-28)27(34(3,4)5)41-29(23)43/h6-11,13,16-17,23-24,27,33,39,42H,12,14H2,1-5H3,(H,38,44)(H,41,43)/t23-,24-,27+,33+,35?/m0/s1
InChIKeyGXZUAAFEYXOKNC-WZQNEYHISA-N
XLogP4.33
TPSA175.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.71
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S)-N-[(9R,16S,19S)-19-tert-butyl-22-(4-cyano-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-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-4-methylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(9R,16S,19S)-19-tert-butyl-22-(4-cyano-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-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-4-methylpentanamide?
The IUPAC name of (2S)-N-[(9R,16S,19S)-19-tert-butyl-22-(4-cyano-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-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-4-methylpentanamide (CID 70674410) is (2S)-N-[(9R,16S,19S)-19-tert-butyl-22-(4-cyano-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-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-4-methylpentanamide.
What is the SMILES notation for (2S)-N-[(9R,16S,19S)-19-tert-butyl-22-(4-cyano-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-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-4-methylpentanamide?
The canonical SMILES for (2S)-N-[(9R,16S,19S)-19-tert-butyl-22-(4-cyano-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-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-4-methylpentanamide is CC(C)C[C@H](O)C(=O)N[C@H]1Cc2ccc3c(c2)C2(c4ccccc4N[C@@H]2O3)c2oc(nc2-c2nc(C#N)co2)[C@H](C(C)(C)C)NC1=O.
What is the InChIKey of (2S)-N-[(9R,16S,19S)-19-tert-butyl-22-(4-cyano-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-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-4-methylpentanamide?
The InChIKey is GXZUAAFEYXOKNC-WZQNEYHISA-N. The full InChI is InChI=1S/C35H36N6O6/c1-17(2)12-24(42)30(44)38-23-14-18-10-11-25-21(13-18)35(20-8-6-7-9-22(20)39-33(35)46-25)28-26(31-37-19(15-36)16-45-31)40-32(47-28)27(34(3,4)5)41-29(23)43/h6-11,13,16-17,23-24,27,33,39,42H,12,14H2,1-5H3,(H,38,44)(H,41,43)/t23-,24-,27+,33+,35?/m0/s1.
What are the key properties of (2S)-N-[(9R,16S,19S)-19-tert-butyl-22-(4-cyano-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-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-4-methylpentanamide?
(2S)-N-[(9R,16S,19S)-19-tert-butyl-22-(4-cyano-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-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-4-methylpentanamide has a molecular weight of 636.71 g/mol, XLogP of 4.33, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(9R,16S,19S)-19-tert-butyl-22-(4-cyano-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-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-4-methylpentanamide is sourced from PubChem (CID 70674410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).