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-2-methylbutanamide

C34H34N6O6 — CID 70674528

IUPACN-[(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-2-methylbutanamide
SMILESCCC(C)(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/C34H34N6O6/c1-6-33(5,43)30(42)37-22-14-17-11-12-23-20(13-17)34(19-9-7-8-10-21(19)38-31(34)45-23)26-24(28-36-18(15-35)16-44-28)39-29(46-26)25(32(2,3)4)40-27(22)41/h7-13,16,22,25,31,38,43H,6,14H2,1-5H3,(H,37,42)(H,40,41)/t22-,25+,31+,33?,34?/m0/s1
InChIKeyYFAXOQCXWNWPRF-PJPPDFJUSA-N
MW622.68 g/mol
LogP4.08
Rot. Bonds4

About 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-2-methylbutanamide

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-2-methylbutanamide (PubChem CID 70674528) has the molecular formula C34H34N6O6 and a molecular weight of 622.68 g/mol. Its IUPAC name is 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-2-methylbutanamide.

Molecular Properties

Compound NameN-[(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-2-methylbutanamide
PubChem CID70674528
Molecular FormulaC34H34N6O6
Molecular Weight622.68 g/mol
Exact Mass622.25
IUPAC NameN-[(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-2-methylbutanamide
SMILESCCC(C)(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/C34H34N6O6/c1-6-33(5,43)30(42)37-22-14-17-11-12-23-20(13-17)34(19-9-7-8-10-21(19)38-31(34)45-23)26-24(28-36-18(15-35)16-44-28)39-29(46-26)25(32(2,3)4)40-27(22)41/h7-13,16,22,25,31,38,43H,6,14H2,1-5H3,(H,37,42)(H,40,41)/t22-,25+,31+,33?,34?/m0/s1
InChIKeyYFAXOQCXWNWPRF-PJPPDFJUSA-N
XLogP4.08
TPSA175.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.68
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 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-2-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-2-methylbutanamide?
The IUPAC name of 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-2-methylbutanamide (CID 70674528) is 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-2-methylbutanamide.
What is the SMILES notation for 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-2-methylbutanamide?
The canonical SMILES for 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-2-methylbutanamide is CCC(C)(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 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-2-methylbutanamide?
The InChIKey is YFAXOQCXWNWPRF-PJPPDFJUSA-N. The full InChI is InChI=1S/C34H34N6O6/c1-6-33(5,43)30(42)37-22-14-17-11-12-23-20(13-17)34(19-9-7-8-10-21(19)38-31(34)45-23)26-24(28-36-18(15-35)16-44-28)39-29(46-26)25(32(2,3)4)40-27(22)41/h7-13,16,22,25,31,38,43H,6,14H2,1-5H3,(H,37,42)(H,40,41)/t22-,25+,31+,33?,34?/m0/s1.
What are the key properties of 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-2-methylbutanamide?
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-2-methylbutanamide has a molecular weight of 622.68 g/mol, XLogP of 4.08, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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-2-methylbutanamide is sourced from PubChem (CID 70674528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).